Publications | Skaf Labhttps://shabirahmad427.github.io/skaf-lab/publication/PublicationsHugo Blox Builder (https://hugoblox.com)en-usThu, 01 Jan 2026 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/media/icon_hu_16e4322de0c64ea4.pngPublicationshttps://shabirahmad427.github.io/skaf-lab/publication/Molecular Dynamics Insights into the Biodegradation of Synthetic Polymers by Moniliophthora roreri Cutinaseshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-insights-into-the-biodegradation-of-synth-2026/Thu, 01 Jan 2026 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-insights-into-the-biodegradation-of-synth-2026/Computational Insights into Glucose Tolerance and Stimulation in a Family 1 beta-glucosidasehttps://shabirahmad427.github.io/skaf-lab/publication/computational-insights-into-glucose-tolerance-and-stimulatio-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/computational-insights-into-glucose-tolerance-and-stimulatio-2025/Conformational dynamics and binding interactions of SARS-CoV-2 spike protein variants: Omicron, XBB.1.9.2, and EG.5https://shabirahmad427.github.io/skaf-lab/publication/conformational-dynamics-and-binding-interactions-of-sars-cov-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/conformational-dynamics-and-binding-interactions-of-sars-cov-2025/Discovery of mammalian collagens I and III within ancient poriferan biopolymer sponginhttps://shabirahmad427.github.io/skaf-lab/publication/discovery-of-mammalian-collagens-i-and-iii-within-ancient-po-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/discovery-of-mammalian-collagens-i-and-iii-within-ancient-po-2025/Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas diseasehttps://shabirahmad427.github.io/skaf-lab/publication/evaluating-the-protonation-state-of-the-catalytic-cys25-in-c-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/evaluating-the-protonation-state-of-the-catalytic-cys25-in-c-2025/Improving recombinant protein secretion in Aspergillus nidulans by targeting the N-glycosylation machineryhttps://shabirahmad427.github.io/skaf-lab/publication/improving-recombinant-protein-secretion-in-aspergillus-nidul-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/improving-recombinant-protein-secretion-in-aspergillus-nidul-2025/Integrating computational and experimental advances in bone multiscale mechanicshttps://shabirahmad427.github.io/skaf-lab/publication/integrating-computational-and-experimental-advances-in-bone-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/integrating-computational-and-experimental-advances-in-bone-2025/Molecular-scale interactions at mineralized collagen interfaces prevent network percolation, preserving compliancehttps://shabirahmad427.github.io/skaf-lab/publication/molecular-scale-interactions-at-mineralized-collagen-interfa-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-scale-interactions-at-mineralized-collagen-interfa-2025/Quantification and material modelling of the localized non-bone regions in the trabecular architecture of the sacrumhttps://shabirahmad427.github.io/skaf-lab/publication/quantification-and-material-modelling-of-the-localized-non-b-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/quantification-and-material-modelling-of-the-localized-non-b-2025/Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulationshttps://shabirahmad427.github.io/skaf-lab/publication/unraveling-the-mechanical-behavior-of-softwood-secondary-cel-2025/Wed, 01 Jan 2025 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/unraveling-the-mechanical-behavior-of-softwood-secondary-cel-2025/Crosslinker energy landscape effects on dynamic mechanical properties of ideal polymer hydrogelshttps://shabirahmad427.github.io/skaf-lab/publication/crosslinker-energy-landscape-effects-on-dynamic-mechanical-p-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/crosslinker-energy-landscape-effects-on-dynamic-mechanical-p-2024/Exploring the reaction mechanism of polyethylene terephthalate biodegradation through QM/MM approachhttps://shabirahmad427.github.io/skaf-lab/publication/exploring-the-reaction-mechanism-of-polyethylene-terephthala-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/exploring-the-reaction-mechanism-of-polyethylene-terephthala-2024/Exploring the Structural and Dynamic Properties of a Chimeric Glycoside Hydrolase Protein in the Presence of Calcium Ionshttps://shabirahmad427.github.io/skaf-lab/publication/exploring-the-structural-and-dynamic-properties-of-a-chimeri-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/exploring-the-structural-and-dynamic-properties-of-a-chimeri-2024/Ion-molecule collision cross-section calculations using trajectory parallelization in distributed systemshttps://shabirahmad427.github.io/skaf-lab/publication/ion-molecule-collision-cross-section-calculations-using-traj-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/ion-molecule-collision-cross-section-calculations-using-traj-2024/Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragmentshttps://shabirahmad427.github.io/skaf-lab/publication/machine-learning-aided-engineering-of-a-cytochrome-p450-for-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/machine-learning-aided-engineering-of-a-cytochrome-p450-for-2024/Pathophysiology of chikungunya virus infection associated with fatal outcomeshttps://shabirahmad427.github.io/skaf-lab/publication/pathophysiology-of-chikungunya-virus-infection-associated-wi-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/pathophysiology-of-chikungunya-virus-infection-associated-wi-2024/Structures of BlEst2 from Bacillus licheniformis in its propeptide and mature forms reveal autoinhibitory effects of the C-terminal domainhttps://shabirahmad427.github.io/skaf-lab/publication/structures-of-blest2-from-bacillus-licheniformis-in-its-prop-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structures-of-blest2-from-bacillus-licheniformis-in-its-prop-2024/Thermostability Enhancement of GH62 alpha-l-Arabinofuranosidase by Directed Evolution and Rational Designhttps://shabirahmad427.github.io/skaf-lab/publication/thermostability-enhancement-of-gh62-alpha-l-arabinofuranosid-2024/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/thermostability-enhancement-of-gh62-alpha-l-arabinofuranosid-2024/Biotransformation of bisphenol by human cytochrome P450 2C9 enzymes: A density functional theory studyhttps://shabirahmad427.github.io/skaf-lab/publication/biotransformation-of-bisphenol-by-human-cytochrome-p450-2c9-2023/Sun, 01 Jan 2023 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/biotransformation-of-bisphenol-by-human-cytochrome-p450-2c9-2023/MassCCS: a high-performance collision cross-section software for large macromolecular assemblieshttps://shabirahmad427.github.io/skaf-lab/publication/massccs-a-high-performance-collision-cross-section-software-2023/Sun, 01 Jan 2023 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/massccs-a-high-performance-collision-cross-section-software-2023/SARS-CoV-2 uses CD4 to infect T helper lymphocyteshttps://shabirahmad427.github.io/skaf-lab/publication/sars-cov-2-uses-cd4-to-infect-t-helper-lymphocytes-2023/Sun, 01 Jan 2023 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/sars-cov-2-uses-cd4-to-infect-t-helper-lymphocytes-2023/Devising bone molecular models at the nanoscalehttps://shabirahmad427.github.io/skaf-lab/publication/devising-bone-molecular-models-at-the-nanoscale-2022/Sat, 01 Jan 2022 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/devising-bone-molecular-models-at-the-nanoscale-2022/Mechanism and biomass association of glucuronoyl esterase: an alpha/beta hydrolase with potential in biomass conversionhttps://shabirahmad427.github.io/skaf-lab/publication/mechanism-and-biomass-association-of-glucuronoyl-esterase-an-2022/Sat, 01 Jan 2022 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/mechanism-and-biomass-association-of-glucuronoyl-esterase-an-2022/The role of the extrafibrillar volume on the mechanical properties of molecular models of mineralized bone microfibrilshttps://shabirahmad427.github.io/skaf-lab/publication/the-role-of-the-extrafibrillar-volume-on-the-mechanical-prop-2022/Sat, 01 Jan 2022 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/the-role-of-the-extrafibrillar-volume-on-the-mechanical-prop-2022/Impact of cellulose properties on enzymatic degradation by bacterial GH48 enzymeshttps://shabirahmad427.github.io/skaf-lab/publication/impact-of-cellulose-properties-on-enzymatic-degradation-by-b-2021/Fri, 01 Jan 2021 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/impact-of-cellulose-properties-on-enzymatic-degradation-by-b-2021/Importance of water in maintaining softwood secondary cell wall nanostructurehttps://shabirahmad427.github.io/skaf-lab/publication/importance-of-water-in-maintaining-softwood-secondary-cell-w-2021/Fri, 01 Jan 2021 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/importance-of-water-in-maintaining-softwood-secondary-cell-w-2021/Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bondshttps://shabirahmad427.github.io/skaf-lab/publication/insights-into-the-dual-cleavage-activity-of-the-gh16-laminar-2021/Fri, 01 Jan 2021 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/insights-into-the-dual-cleavage-activity-of-the-gh16-laminar-2021/Nanoscale wetting of crystalline cellulosehttps://shabirahmad427.github.io/skaf-lab/publication/nanoscale-wetting-of-crystalline-cellulose-2021/Fri, 01 Jan 2021 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/nanoscale-wetting-of-crystalline-cellulose-2021/QM/MM simulations of enzymatic hydrolysis of cellulose: probing the viability of an endocyclic mechanism for an inverting cellulasehttps://shabirahmad427.github.io/skaf-lab/publication/qmmm-simulations-of-enzymatic-hydrolysis-of-cellulose-probin-2021/Fri, 01 Jan 2021 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/qmmm-simulations-of-enzymatic-hydrolysis-of-cellulose-probin-2021/Transition path sampling study of the feruloyl esterase mechanismhttps://shabirahmad427.github.io/skaf-lab/publication/transition-path-sampling-study-of-the-feruloyl-esterase-mech-2021/Fri, 01 Jan 2021 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/transition-path-sampling-study-of-the-feruloyl-esterase-mech-2021/A linker of the proline-threonine repeating motif sequence is bimodalhttps://shabirahmad427.github.io/skaf-lab/publication/a-linker-of-the-proline-threonine-repeating-motif-sequence-i-2020/Wed, 01 Jan 2020 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/a-linker-of-the-proline-threonine-repeating-motif-sequence-i-2020/Adsorption of CO2 and CH4 in MIL-47 investigated by the 3D-RISM molecular theory of solvationhttps://shabirahmad427.github.io/skaf-lab/publication/adsorption-of-co2-and-ch4-in-mil-47-investigated-by-the-3d-r-2020/Wed, 01 Jan 2020 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/adsorption-of-co2-and-ch4-in-mil-47-investigated-by-the-3d-r-2020/Articaine interaction with phospholipid bilayershttps://shabirahmad427.github.io/skaf-lab/publication/articaine-interaction-with-phospholipid-bilayers-2020/Wed, 01 Jan 2020 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/articaine-interaction-with-phospholipid-bilayers-2020/Molecular Modeling of Aquaporins from Leishmania majorhttps://shabirahmad427.github.io/skaf-lab/publication/molecular-modeling-of-aquaporins-from-leishmania-major-2020/Wed, 01 Jan 2020 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-modeling-of-aquaporins-from-leishmania-major-2020/SARS-CoV-2 receptor is co-expressed with elements of the kinin-kallikrein, renin-angiotensin and coagulation systems in alveolar cellshttps://shabirahmad427.github.io/skaf-lab/publication/sars-cov-2-receptor-is-co-expressed-with-elements-of-the-kin-2020/Wed, 01 Jan 2020 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/sars-cov-2-receptor-is-co-expressed-with-elements-of-the-kin-2020/Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase familyhttps://shabirahmad427.github.io/skaf-lab/publication/structural-insights-into-beta-13-glucan-cleavage-by-a-glycos-2020/Wed, 01 Jan 2020 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structural-insights-into-beta-13-glucan-cleavage-by-a-glycos-2020/Catalytic mechanism of aryl-ether bond cleavage in lignin by LigF and LigGhttps://shabirahmad427.github.io/skaf-lab/publication/catalytic-mechanism-of-aryl-ether-bond-cleavage-in-lignin-by-2019/Tue, 01 Jan 2019 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/catalytic-mechanism-of-aryl-ether-bond-cleavage-in-lignin-by-2019/Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestrishttps://shabirahmad427.github.io/skaf-lab/publication/crystallographic-structure-and-molecular-dynamics-simulation-2019/Tue, 01 Jan 2019 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/crystallographic-structure-and-molecular-dynamics-simulation-2019/Patient-specific bone multiscale modelling, fracture simulation and risk analysis - a surveyhttps://shabirahmad427.github.io/skaf-lab/publication/patient-specific-bone-multiscale-modelling-fracture-simulati-2019/Tue, 01 Jan 2019 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/patient-specific-bone-multiscale-modelling-fracture-simulati-2019/Redesigning N-glycosylation sites in a GH3 beta-xylosidase improves the enzymatic efficiencyhttps://shabirahmad427.github.io/skaf-lab/publication/redesigning-n-glycosylation-sites-in-a-gh3-beta-xylosidase-i-2019/Tue, 01 Jan 2019 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/redesigning-n-glycosylation-sites-in-a-gh3-beta-xylosidase-i-2019/A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversionhttps://shabirahmad427.github.io/skaf-lab/publication/a-promiscuous-cytochrome-p450-aromatic-o-demethylase-for-lig-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/a-promiscuous-cytochrome-p450-aromatic-o-demethylase-for-lig-2018/Characterization and engineering of a plastic-degrading aromatic polyesterasehttps://shabirahmad427.github.io/skaf-lab/publication/characterization-and-engineering-of-a-plastic-degrading-arom-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/characterization-and-engineering-of-a-plastic-degrading-arom-2018/Concerted motions and large-scale structural fluctuations of Trichoderma reesei Cel7A cellobiohydrolasehttps://shabirahmad427.github.io/skaf-lab/publication/concerted-motions-and-large-scale-structural-fluctuations-of-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/concerted-motions-and-large-scale-structural-fluctuations-of-2018/High performance collision cross section calculation - HPCCShttps://shabirahmad427.github.io/skaf-lab/publication/high-performance-collision-cross-section-calculation---hpccs-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/high-performance-collision-cross-section-calculation---hpccs-2018/Idealized carbon-based materials exhibiting record deliverable capacities for vehicular methane storagehttps://shabirahmad427.github.io/skaf-lab/publication/idealized-carbon-based-materials-exhibiting-record-deliverab-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/idealized-carbon-based-materials-exhibiting-record-deliverab-2018/Structure, computational and biochemical analysis of PcCel45A endoglucanase from Phanerochaete chrysosporiumhttps://shabirahmad427.github.io/skaf-lab/publication/structure-computational-and-biochemical-analysis-of-pccel45a-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structure-computational-and-biochemical-analysis-of-pccel45a-2018/The impact of O-glycan chemistry on the stability of intrinsically disordered proteinshttps://shabirahmad427.github.io/skaf-lab/publication/the-impact-of-o-glycan-chemistry-on-the-stability-of-intrins-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/the-impact-of-o-glycan-chemistry-on-the-stability-of-intrins-2018/The patterned structure of galactoglucomannan suggests it may bind to cellulose in seed mucilagehttps://shabirahmad427.github.io/skaf-lab/publication/the-patterned-structure-of-galactoglucomannan-suggests-it-ma-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/the-patterned-structure-of-galactoglucomannan-suggests-it-ma-2018/Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbrahttps://shabirahmad427.github.io/skaf-lab/publication/understanding-the-molecular-basis-of-the-high-oxygen-affinit-2018/Mon, 01 Jan 2018 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/understanding-the-molecular-basis-of-the-high-oxygen-affinit-2018/An alternative conformation of ERbeta bound to estradiol reveals H12 in a stable antagonist positionhttps://shabirahmad427.github.io/skaf-lab/publication/an-alternative-conformation-of-erbeta-bound-to-estradiol-rev-2017/Sun, 01 Jan 2017 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/an-alternative-conformation-of-erbeta-bound-to-estradiol-rev-2017/Effects of xylan side-chain substitutions on xylan-cellulose interactions and implications for saccharificationhttps://shabirahmad427.github.io/skaf-lab/publication/effects-of-xylan-side-chain-substitutions-on-xylan-cellulose-2017/Sun, 01 Jan 2017 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/effects-of-xylan-side-chain-substitutions-on-xylan-cellulose-2017/Structural and functional characterization of a highly secreted alpha-L-arabinofuranosidase (GH62) from Aspergillus nidulans grown on sugarcane bagassehttps://shabirahmad427.github.io/skaf-lab/publication/structural-and-functional-characterization-of-a-highly-secre-2017/Sun, 01 Jan 2017 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structural-and-functional-characterization-of-a-highly-secre-2017/Allosteric pathways in the PPARgamma-RXRalpha nuclear receptor complexhttps://shabirahmad427.github.io/skaf-lab/publication/allosteric-pathways-in-the-ppargamma-rxralpha-nuclear-recept-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/allosteric-pathways-in-the-ppargamma-rxralpha-nuclear-recept-2016/Cellulose aggregation under hydrothermal pretreatment conditionshttps://shabirahmad427.github.io/skaf-lab/publication/cellulose-aggregation-under-hydrothermal-pretreatment-condit-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/cellulose-aggregation-under-hydrothermal-pretreatment-condit-2016/CHARMM force field parameterization of peroxisome proliferator-activated receptor gamma ligandshttps://shabirahmad427.github.io/skaf-lab/publication/charmm-force-field-parameterization-of-peroxisome-proliferat-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/charmm-force-field-parameterization-of-peroxisome-proliferat-2016/Directed discovery of greener cosolvents: New cosolvents for use in ionic liquid based organic electrolyte solutions for cellulose dissolutionhttps://shabirahmad427.github.io/skaf-lab/publication/directed-discovery-of-greener-cosolvents-new-cosolvents-for-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/directed-discovery-of-greener-cosolvents-new-cosolvents-for-2016/Evaluation of carbon nanoscroll materials for post-combustion CO2 capturehttps://shabirahmad427.github.io/skaf-lab/publication/evaluation-of-carbon-nanoscroll-materials-for-post-combustio-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/evaluation-of-carbon-nanoscroll-materials-for-post-combustio-2016/Evolution of xylan substitution patterns in gymnosperms and angiospermshttps://shabirahmad427.github.io/skaf-lab/publication/evolution-of-xylan-substitution-patterns-in-gymnosperms-and-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/evolution-of-xylan-substitution-patterns-in-gymnosperms-and-2016/Molecular basis of substrate recognition and specificity revealed in family 12 glycoside hydrolaseshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-basis-of-substrate-recognition-and-specificity-rev-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-basis-of-substrate-recognition-and-specificity-rev-2016/Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanismhttps://shabirahmad427.github.io/skaf-lab/publication/molecular-characterization-of-a-family-5-glycoside-hydrolase-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-characterization-of-a-family-5-glycoside-hydrolase-2016/Molecular dynamics of the Bacillus subtilis expansin EXLX1: interaction with substrates and structural basis of the lack of activity of mutantshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-of-the-bacillus-subtilis-expansin-exlx1-i-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-of-the-bacillus-subtilis-expansin-exlx1-i-2016/Molecular dynamics simulations of the dielectric properties of fructose aqueous solutionshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-the-dielectric-properties-2016/Fri, 01 Jan 2016 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-the-dielectric-properties-2016/Molecular dynamics simulations of family 7 cellobiohydrolase mutants aimed at reducing product inhibitionhttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-family-7-cellobiohydrolase-2015/Thu, 01 Jan 2015 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-family-7-cellobiohydrolase-2015/Molecular recognition of PPARgamma by kinase CDK5/p25: Insights from a combination of protein-protein docking and adaptive biasing force simulationshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-recognition-of-ppargamma-by-kinase-cdk5p25-insight-2015/Thu, 01 Jan 2015 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-recognition-of-ppargamma-by-kinase-cdk5p25-insight-2015/Supramolecular interactions in secondary plant cell walls: effect of lignin chemical composition revealed with the molecular theory of solvationhttps://shabirahmad427.github.io/skaf-lab/publication/supramolecular-interactions-in-secondary-plant-cell-walls-ef-2015/Thu, 01 Jan 2015 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/supramolecular-interactions-in-secondary-plant-cell-walls-ef-2015/Identification of a new hormone-binding site on the surface of thyroid hormone receptorhttps://shabirahmad427.github.io/skaf-lab/publication/identification-of-a-new-hormone-binding-site-on-the-surface-2014/Wed, 01 Jan 2014 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/identification-of-a-new-hormone-binding-site-on-the-surface-2014/Noncovalent interaction with graphene oxide: the crucial role of oxidative debrishttps://shabirahmad427.github.io/skaf-lab/publication/noncovalent-interaction-with-graphene-oxide-the-crucial-role-2014/Wed, 01 Jan 2014 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/noncovalent-interaction-with-graphene-oxide-the-crucial-role-2014/Polarizability effects on the structure and dynamics of ionic liquidshttps://shabirahmad427.github.io/skaf-lab/publication/polarizability-effects-on-the-structure-and-dynamics-of-ioni-2014/Wed, 01 Jan 2014 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/polarizability-effects-on-the-structure-and-dynamics-of-ioni-2014/The pattern of xylan acetylation suggests xylan may interact with cellulose microfibrils as a twofold helical screw in the secondary plant cell wallhttps://shabirahmad427.github.io/skaf-lab/publication/the-pattern-of-xylan-acetylation-suggests-xylan-may-interact-2014/Wed, 01 Jan 2014 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/the-pattern-of-xylan-acetylation-suggests-xylan-may-interact-2014/Aspergillus niger beta-glucosidase has a cellulase-like tadpole molecular shape that creates a new substrate binding subsitehttps://shabirahmad427.github.io/skaf-lab/publication/aspergillus-niger-beta-glucosidase-has-a-cellulase-like-tadp-2013/Tue, 01 Jan 2013 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/aspergillus-niger-beta-glucosidase-has-a-cellulase-like-tadp-2013/Joint X-ray crystallographic and molecular dynamics study of cellobiohydrolase I from Trichoderma harzianumhttps://shabirahmad427.github.io/skaf-lab/publication/joint-x-ray-crystallographic-and-molecular-dynamics-study-of-2013/Tue, 01 Jan 2013 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/joint-x-ray-crystallographic-and-molecular-dynamics-study-of-2013/Molecular mechanism of peroxisome proliferator-activated receptor alpha activation by WY14643https://shabirahmad427.github.io/skaf-lab/publication/molecular-mechanism-of-peroxisome-proliferator-activated-rec-2013/Tue, 01 Jan 2013 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-mechanism-of-peroxisome-proliferator-activated-rec-2013/Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that determine cell wall strengthhttps://shabirahmad427.github.io/skaf-lab/publication/plant-biomass-recalcitrance-effect-of-hemicellulose-composit-2013/Tue, 01 Jan 2013 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/plant-biomass-recalcitrance-effect-of-hemicellulose-composit-2013/X-ray structure and molecular dynamics simulations of endoglucanase 3 from Trichoderma harzianum: Structural organization and substrate recognition by endoglucanases that lack cellulose binding domainshttps://shabirahmad427.github.io/skaf-lab/publication/x-ray-structure-and-molecular-dynamics-simulations-of-endogl-2013/Tue, 01 Jan 2013 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/x-ray-structure-and-molecular-dynamics-simulations-of-endogl-2013/Cellulose-Builder: A toolkit for building crystalline structures of cellulosehttps://shabirahmad427.github.io/skaf-lab/publication/cellulose-builder-a-toolkit-for-building-crystalline-structu-2012/Sun, 01 Jan 2012 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/cellulose-builder-a-toolkit-for-building-crystalline-structu-2012/Enzyme microheterogeneous hydration and stabilization in supercritical carbon dioxidehttps://shabirahmad427.github.io/skaf-lab/publication/enzyme-microheterogeneous-hydration-and-stabilization-in-sup-2012/Sun, 01 Jan 2012 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/enzyme-microheterogeneous-hydration-and-stabilization-in-sup-2012/GQ-16, a novel peroxisome proliferator-activated receptor gamma ligandhttps://shabirahmad427.github.io/skaf-lab/publication/gq-16-a-novel-peroxisome-proliferator-activated-receptor-gam-2012/Sun, 01 Jan 2012 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/gq-16-a-novel-peroxisome-proliferator-activated-receptor-gam-2012/Hb S-Sao Paulo: a new sickling hemoglobin with stable polymers and decreased oxygen affinityhttps://shabirahmad427.github.io/skaf-lab/publication/hb-s-sao-paulo-a-new-sickling-hemoglobin-with-stable-polymer-2012/Sun, 01 Jan 2012 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/hb-s-sao-paulo-a-new-sickling-hemoglobin-with-stable-polymer-2012/Medium chain fatty acids are selective peroxisome proliferator activated receptor gamma activatorshttps://shabirahmad427.github.io/skaf-lab/publication/medium-chain-fatty-acids-are-selective-peroxisome-proliferat-2012/Sun, 01 Jan 2012 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/medium-chain-fatty-acids-are-selective-peroxisome-proliferat-2012/Mode of peroxisome proliferator-activated receptor gamma activation by luteolinhttps://shabirahmad427.github.io/skaf-lab/publication/mode-of-peroxisome-proliferator-activated-receptor-gamma-act-2012/Sun, 01 Jan 2012 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/mode-of-peroxisome-proliferator-activated-receptor-gamma-act-2012/Analysis of agonist and antagonist effects on thyroid hormone receptor conformation by hydrogen/deuterium exchangehttps://shabirahmad427.github.io/skaf-lab/publication/analysis-of-agonist-and-antagonist-effects-on-thyroid-hormon-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/analysis-of-agonist-and-antagonist-effects-on-thyroid-hormon-2011/CHARMM force field parameterization of rosiglitazonehttps://shabirahmad427.github.io/skaf-lab/publication/charmm-force-field-parameterization-of-rosiglitazone-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/charmm-force-field-parameterization-of-rosiglitazone-2011/CHARMM-based parameterization of neutral articaine - a widely used local anesthetichttps://shabirahmad427.github.io/skaf-lab/publication/charmm-based-parameterization-of-neutral-articaine---a-widel-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/charmm-based-parameterization-of-neutral-articaine---a-widel-2011/Helix 12 dynamics and thyroid hormone receptor activity: experimental and molecular dynamics studies of Ile280 mutantshttps://shabirahmad427.github.io/skaf-lab/publication/helix-12-dynamics-and-thyroid-hormone-receptor-activity-expe-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/helix-12-dynamics-and-thyroid-hormone-receptor-activity-expe-2011/Mapping the intramolecular vibrational energy flow in proteins reveals functionally important residueshttps://shabirahmad427.github.io/skaf-lab/publication/mapping-the-intramolecular-vibrational-energy-flow-in-protei-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/mapping-the-intramolecular-vibrational-energy-flow-in-protei-2011/Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystalshttps://shabirahmad427.github.io/skaf-lab/publication/mechanisms-of-the-rotational-dynamics-of-c70-in-c70-cubane-h-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/mechanisms-of-the-rotational-dynamics-of-c70-in-c70-cubane-h-2011/Molecular basis of the thermostability and thermophilicity of laminarinaseshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-basis-of-the-thermostability-and-thermophilicity-o-2011/Sat, 01 Jan 2011 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-basis-of-the-thermostability-and-thermophilicity-o-2011/A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutionshttps://shabirahmad427.github.io/skaf-lab/publication/a-lennard-jones-plus-coulomb-potential-for-al3-ions-in-aqueo-2010/Fri, 01 Jan 2010 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/a-lennard-jones-plus-coulomb-potential-for-al3-ions-in-aqueo-2010/On the denaturation mechanisms of the ligand binding domain of thyroid hormone receptorshttps://shabirahmad427.github.io/skaf-lab/publication/on-the-denaturation-mechanisms-of-the-ligand-binding-domain-2010/Fri, 01 Jan 2010 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/on-the-denaturation-mechanisms-of-the-ligand-binding-domain-2010/Structural modeling of high-affinity thyroid receptor-ligand complexeshttps://shabirahmad427.github.io/skaf-lab/publication/structural-modeling-of-high-affinity-thyroid-receptor-ligand-2010/Fri, 01 Jan 2010 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structural-modeling-of-high-affinity-thyroid-receptor-ligand-2010/Anomalous dynamics of hydration water in carbohydrate solutionshttps://shabirahmad427.github.io/skaf-lab/publication/anomalous-dynamics-of-hydration-water-in-carbohydrate-soluti-2009/Thu, 01 Jan 2009 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/anomalous-dynamics-of-hydration-water-in-carbohydrate-soluti-2009/Gaining ligand selectivity in thyroid hormone receptors via entropyhttps://shabirahmad427.github.io/skaf-lab/publication/gaining-ligand-selectivity-in-thyroid-hormone-receptors-via-2009/Thu, 01 Jan 2009 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/gaining-ligand-selectivity-in-thyroid-hormone-receptors-via-2009/Ligand dissociation from estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulationshttps://shabirahmad427.github.io/skaf-lab/publication/ligand-dissociation-from-estrogen-receptor-is-mediated-by-re-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/ligand-dissociation-from-estrogen-receptor-is-mediated-by-re-2008/Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical propertieshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-aot-waterformamide-reverse-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-aot-waterformamide-reverse-2008/Only subtle protein conformational adaptations are required for ligand binding to thyroid hormone receptorshttps://shabirahmad427.github.io/skaf-lab/publication/only-subtle-protein-conformational-adaptations-are-required-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/only-subtle-protein-conformational-adaptations-are-required-2008/Rotational dynamics and polymerization of C60 in C60-cubane crystals: A molecular dynamics studyhttps://shabirahmad427.github.io/skaf-lab/publication/rotational-dynamics-and-polymerization-of-c60-in-c60-cubane-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/rotational-dynamics-and-polymerization-of-c60-in-c60-cubane-2008/Solvation in supercritical fluidshttps://shabirahmad427.github.io/skaf-lab/publication/solvation-in-supercritical-fluids-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-in-supercritical-fluids-2008/Solvation of 5-fluorouracil in supercritical CO2https://shabirahmad427.github.io/skaf-lab/publication/solvation-of-5-fluorouracil-in-supercritical-co2-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-of-5-fluorouracil-in-supercritical-co2-2008/Structural basis of GC-1 selectivity for thyroid hormone receptor isoformshttps://shabirahmad427.github.io/skaf-lab/publication/structural-basis-of-gc-1-selectivity-for-thyroid-hormone-rec-2008/Tue, 01 Jan 2008 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structural-basis-of-gc-1-selectivity-for-thyroid-hormone-rec-2008/Carbohydrate clustering in aqueous solutions and the dynamics of confined waterhttps://shabirahmad427.github.io/skaf-lab/publication/carbohydrate-clustering-in-aqueous-solutions-and-the-dynamic-2007/Mon, 01 Jan 2007 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/carbohydrate-clustering-in-aqueous-solutions-and-the-dynamic-2007/Interactions of chlorpromazine with phospholipid monolayers: effects of the ionization state of the drughttps://shabirahmad427.github.io/skaf-lab/publication/interactions-of-chlorpromazine-with-phospholipid-monolayers-2007/Mon, 01 Jan 2007 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/interactions-of-chlorpromazine-with-phospholipid-monolayers-2007/Molecular dynamics simulations of ligand dissociation from thyroid hormone receptorshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-ligand-dissociation-from-t-2006/Sun, 01 Jan 2006 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-ligand-dissociation-from-t-2006/Molecular dynamics simulations of neutral chlorpromazine in zwitterionic phospholipid monolayershttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-neutral-chlorpromazine-in-2006/Sun, 01 Jan 2006 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-neutral-chlorpromazine-in-2006/A simulation study of the optical Kerr effect in liquid waterhttps://shabirahmad427.github.io/skaf-lab/publication/a-simulation-study-of-the-optical-kerr-effect-in-liquid-wate-2005/Sat, 01 Jan 2005 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/a-simulation-study-of-the-optical-kerr-effect-in-liquid-wate-2005/Molecular dynamics simulations reveal multiple pathways of ligand dissociation from thyroid hormone receptorshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-reveal-multiple-pathways-of-l-2005/Sat, 01 Jan 2005 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-reveal-multiple-pathways-of-l-2005/Molecular-dynamics simulations of dimethylsulfoxide-methanol mixtureshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-dimethylsulfoxide-methanol-2005/Sat, 01 Jan 2005 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-dimethylsulfoxide-methanol-2005/Optical Kerr effect in supercooled waterhttps://shabirahmad427.github.io/skaf-lab/publication/optical-kerr-effect-in-supercooled-water-2005/Sat, 01 Jan 2005 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/optical-kerr-effect-in-supercooled-water-2005/Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coveragehttps://shabirahmad427.github.io/skaf-lab/publication/solvation-of-coumarin-314-at-waterair-interfaces-containing-2005/Sat, 01 Jan 2005 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-of-coumarin-314-at-waterair-interfaces-containing-2005/Solvation of purine alkaloids in supercritical CO2 by molecular dynamics simulationshttps://shabirahmad427.github.io/skaf-lab/publication/solvation-of-purine-alkaloids-in-supercritical-co2-by-molecu-2005/Sat, 01 Jan 2005 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-of-purine-alkaloids-in-supercritical-co2-by-molecu-2005/A review on the dynamics of waterhttps://shabirahmad427.github.io/skaf-lab/publication/a-review-on-the-dynamics-of-water-2004/Thu, 01 Jan 2004 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/a-review-on-the-dynamics-of-water-2004/Solvation dynamics at the water/zirconia interface: Molecular dynamics simulationshttps://shabirahmad427.github.io/skaf-lab/publication/solvation-dynamics-at-the-waterzirconia-interface-molecular-2004/Thu, 01 Jan 2004 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-dynamics-at-the-waterzirconia-interface-molecular-2004/Computer simulations of the solvation dynamics of Coumarin 153 in dimethylsulfoxidehttps://shabirahmad427.github.io/skaf-lab/publication/computer-simulations-of-the-solvation-dynamics-of-coumarin-1-2003/Wed, 01 Jan 2003 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/computer-simulations-of-the-solvation-dynamics-of-coumarin-1-2003/Polarizability anisotropy relaxation in pure and aqueous dimethylsulfoxidehttps://shabirahmad427.github.io/skaf-lab/publication/polarizability-anisotropy-relaxation-in-pure-and-aqueous-dim-2003/Wed, 01 Jan 2003 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/polarizability-anisotropy-relaxation-in-pure-and-aqueous-dim-2003/Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulationshttps://shabirahmad427.github.io/skaf-lab/publication/solvation-dynamics-of-coumarin-153-in-dimethylsulfoxide-wate-2003/Wed, 01 Jan 2003 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-dynamics-of-coumarin-153-in-dimethylsulfoxide-wate-2003/Solvation of excess electrons in supercritical ammoniahttps://shabirahmad427.github.io/skaf-lab/publication/solvation-of-excess-electrons-in-supercritical-ammonia-2003/Wed, 01 Jan 2003 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-of-excess-electrons-in-supercritical-ammonia-2003/Collision-induced effects on the dielectric properties of liquid dimethylsulfoxidehttps://shabirahmad427.github.io/skaf-lab/publication/collision-induced-effects-on-the-dielectric-properties-of-li-2002/Tue, 01 Jan 2002 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/collision-induced-effects-on-the-dielectric-properties-of-li-2002/Hydration structures of the squarate dianion C4O42-: A combined molecular dynamics simulation and quantum ab initio studyhttps://shabirahmad427.github.io/skaf-lab/publication/hydration-structures-of-the-squarate-dianion-c4o42--a-combin-2002/Tue, 01 Jan 2002 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/hydration-structures-of-the-squarate-dianion-c4o42--a-combin-2002/Molecular Dynamics Simulations of the Squarate Dianion (C4O42-) in Aqueous Solutionhttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-the-squarate-dianion-c4o42-2002/Tue, 01 Jan 2002 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-the-squarate-dianion-c4o42-2002/Path integral-molecular dynamics study of electronic states in supercritical waterhttps://shabirahmad427.github.io/skaf-lab/publication/path-integral-molecular-dynamics-study-of-electronic-states-2002/Tue, 01 Jan 2002 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/path-integral-molecular-dynamics-study-of-electronic-states-2002/Instantaneous normal mode analysis of hydrated electron solvation dynamicshttps://shabirahmad427.github.io/skaf-lab/publication/instantaneous-normal-mode-analysis-of-hydrated-electron-solv-2001/Mon, 01 Jan 2001 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/instantaneous-normal-mode-analysis-of-hydrated-electron-solv-2001/Structural and electronic characterization of chemical and conformational defects in conjugated polymershttps://shabirahmad427.github.io/skaf-lab/publication/structural-and-electronic-characterization-of-chemical-and-c-2001/Mon, 01 Jan 2001 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/structural-and-electronic-characterization-of-chemical-and-c-2001/Dielectric relaxation of supercritical water: Computer simulationshttps://shabirahmad427.github.io/skaf-lab/publication/dielectric-relaxation-of-supercritical-water-computer-simula-2000/Sat, 01 Jan 2000 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/dielectric-relaxation-of-supercritical-water-computer-simula-2000/Nonlocal dielectric functions of molecular liquids from computer simulationshttps://shabirahmad427.github.io/skaf-lab/publication/nonlocal-dielectric-functions-of-molecular-liquids-from-comp-2000/Sat, 01 Jan 2000 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/nonlocal-dielectric-functions-of-molecular-liquids-from-comp-2000/Molecular association between water and dimethyl sulfoxide in solutionhttps://shabirahmad427.github.io/skaf-lab/publication/molecular-association-between-water-and-dimethyl-sulfoxide-i-1999/Fri, 01 Jan 1999 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-association-between-water-and-dimethyl-sulfoxide-i-1999/Molecular dynamics study of dielectric properties of water-dimethyl sulfoxide mixtureshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-study-of-dielectric-properties-of-water-d-1999/Fri, 01 Jan 1999 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-study-of-dielectric-properties-of-water-d-1999/Solvation response of polar liquid mixtures: Water-dimethylsulfoxidehttps://shabirahmad427.github.io/skaf-lab/publication/solvation-response-of-polar-liquid-mixtures-water-dimethylsu-1999/Fri, 01 Jan 1999 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/solvation-response-of-polar-liquid-mixtures-water-dimethylsu-1999/Molecular association between water and dimethyl sulfoxide in solution: the librational dynamics of waterhttps://shabirahmad427.github.io/skaf-lab/publication/molecular-association-between-water-and-dimethyl-sulfoxide-i-1998/Thu, 01 Jan 1998 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-association-between-water-and-dimethyl-sulfoxide-i-1998/Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentialshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-dielectric-properties-of-d-1997/Wed, 01 Jan 1997 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulations-of-dielectric-properties-of-d-1997/Simulation of Solvation Dynamics in H-Bonding Solvents: Dynamics of Solute-Solvent H-Bonds in Methanol-Water Mixtureshttps://shabirahmad427.github.io/skaf-lab/publication/simulation-of-solvation-dynamics-in-h-bonding-solvents-dynam-1997/Wed, 01 Jan 1997 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/simulation-of-solvation-dynamics-in-h-bonding-solvents-dynam-1997/Static dielectric properties of a model for liquid DMSOhttps://shabirahmad427.github.io/skaf-lab/publication/static-dielectric-properties-of-a-model-for-liquid-dmso-1997/Wed, 01 Jan 1997 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/static-dielectric-properties-of-a-model-for-liquid-dmso-1997/Molecular dynamics simulation of solvation dynamics in methanol-water mixtureshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulation-of-solvation-dynamics-in-metha-1996/Mon, 01 Jan 1996 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulation-of-solvation-dynamics-in-metha-1996/Wave vector-dependent dielectric relaxation of methanol-water mixtureshttps://shabirahmad427.github.io/skaf-lab/publication/wave-vector-dependent-dielectric-relaxation-of-methanol-wate-1996/Mon, 01 Jan 1996 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/wave-vector-dependent-dielectric-relaxation-of-methanol-wate-1996/Computer simulation of solvation dynamics in hydrogen-bonding liquidshttps://shabirahmad427.github.io/skaf-lab/publication/computer-simulation-of-solvation-dynamics-in-hydrogen-bondin-1995/Sun, 01 Jan 1995 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/computer-simulation-of-solvation-dynamics-in-hydrogen-bondin-1995/Molecular dynamics simulation of the wave vector-dependent static dielectric properties of methanol-water mixtureshttps://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulation-of-the-wave-vector-dependent-s-1995/Sun, 01 Jan 1995 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/molecular-dynamics-simulation-of-the-wave-vector-dependent-s-1995/Computer simulation of hydrogen-bonding liquidshttps://shabirahmad427.github.io/skaf-lab/publication/computer-simulation-of-hydrogen-bonding-liquids-1993/Fri, 01 Jan 1993 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/computer-simulation-of-hydrogen-bonding-liquids-1993/Correlated clustering in microemulsion modelshttps://shabirahmad427.github.io/skaf-lab/publication/correlated-clustering-in-microemulsion-models-1993/Fri, 01 Jan 1993 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/correlated-clustering-in-microemulsion-models-1993/Wave vector dependent dielectric relaxation in hydrogen-bonding liquidshttps://shabirahmad427.github.io/skaf-lab/publication/wave-vector-dependent-dielectric-relaxation-in-hydrogen-bond-1993/Fri, 01 Jan 1993 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/wave-vector-dependent-dielectric-relaxation-in-hydrogen-bond-1993/Alternative approach to percolation in microemulsionshttps://shabirahmad427.github.io/skaf-lab/publication/alternative-approach-to-percolation-in-microemulsions-1992/Wed, 01 Jan 1992 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/alternative-approach-to-percolation-in-microemulsions-1992/Thermodynamical, structural, and clustering properties of a microemulsion modelhttps://shabirahmad427.github.io/skaf-lab/publication/thermodynamical-structural-and-clustering-properties-of-a-mi-1992/Wed, 01 Jan 1992 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/thermodynamical-structural-and-clustering-properties-of-a-mi-1992/Model for microemulsions: An exactly solvable casehttps://shabirahmad427.github.io/skaf-lab/publication/model-for-microemulsions-an-exactly-solvable-case-1991/Tue, 01 Jan 1991 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/publication/model-for-microemulsions-an-exactly-solvable-case-1991/