Publications

Matheus V. Damasceno de Oliveira, G Calandrini, CG da Silva de Souza, Munir S. Skaf, et al. (2026). Molecular Dynamics Insights into the Biodegradation of Synthetic Polymers by Moniliophthora roreri Cutinases. Journal of Chemical Information and Modeling, 66(7), 4085-4100.

DOI

LN Trentin, Amadeus Cavalcanti Salvador de Alcântara, Carlos Guilherme Tissi Batista, Munir S. Skaf (2025). Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations. Biomacromolecules, 26(6), 3395-3409.

I Ries, AN Ramakrishnan, A Alcantara, Munir S. Skaf, C Ludtka, T Mendel, et al. (2025). Quantification and material modelling of the localized non-bone regions in the trabecular architecture of the sacrum. Computer Methods in Biomechanics and Biomedical Engineering.

DOI

Amadeus Cavalcanti Salvador de Alcântara, M Milazzo, E Khare, Munir S. Skaf, S Thomopoulos, et al. (2025). Molecular-scale interactions at mineralized collagen interfaces prevent network percolation, preserving compliance. ACS Nano, 19(35), 31350-31362.

DOI

J Rowe, S Shen, Amadeus Cavalcanti Salvador de Alcântara, Munir S. Skaf, D Dini, NM Harrison, et al. (2025). Integrating computational and experimental advances in bone multiscale mechanics. Progress in Materials Science, 153, 101474.

DOI

JA Gerhardt, MV Rubio, CRF Terrasan, NS Wassano, A Rodrigues, Munir S. Skaf, et al. (2025). Improving recombinant protein secretion in Aspergillus nidulans by targeting the N-glycosylation machinery. Metabolic Engineering Communications, 20, e00264.

DOI

Clauber Henrique Souza da Costa, V Bonatto, HBT Santos, CGS Souza, CA Montanari, Munir S. Skaf, et al. (2025). Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease. Protein Science, 34(10), e70283.

DOI

H Ehrlich, I Miksik, MV Tsurkan, P Simon, F Porzucek, Munir S. Skaf, et al. (2025). Discovery of mammalian collagens I and III within ancient poriferan biopolymer spongin. Nature Communications, 16(1), 2515.

DOI

Clauber Henrique Souza da Costa, CAB de Freitas, Alberto M. dos Santos, Munir S. Skaf, et al. (2025). Conformational dynamics and binding interactions of SARS-CoV-2 spike protein variants: Omicron, XBB.1.9.2, and EG.5. Journal of Chemical Information and Modeling, 65(14), 7651-7667.

DOI

Artur Hermano Sampaio Dias, Munir S. Skaf, Rodrigo Leandro Silveira (2025). Computational Insights into Glucose Tolerance and Stimulation in a Family 1 beta-glucosidase. Journal of Chemical Information and Modeling, 65(13), 7102-7112.

DOI

M Martins, Alberto M. dos Santos, Clauber Henrique Souza da Costa, SW Canner, M Chungyoun, Munir S. Skaf, et al. (2024). Thermostability Enhancement of GH62 alpha-l-Arabinofuranosidase by Directed Evolution and Rational Design. Journal of Agricultural and Food Chemistry, 72(8), 4225-4236.

DOI

AM Nakamura, AS Godoy, MAS Kadowaki, LN Trentin, SET Gonzalez, Munir S. Skaf, et al. (2024). Structures of BlEst2 from Bacillus licheniformis in its propeptide and mature forms reveal autoinhibitory effects of the C-terminal domain. The FEBS Journal, 291(22), 4930-4950.

WM de Souza, MJ Fumagalli, STS de Lima, PL Parise, DCM Carvalho, Munir S. Skaf, et al. (2024). Pathophysiology of chikungunya virus infection associated with fatal outcomes. Cell Host & Microbe, 32(4), 606-622.

Artur Hermano Sampaio Dias, Y Cao, Munir S. Skaf, SP De Visser (2024). Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments. Physical Chemistry Chemical Physics, 26(25), 17577-17587.

DOI

S Cajahuaringa, LN Zanotto, S Rigo, H Yviquel, Munir S. Skaf, G Araujo (2024). Ion-molecule collision cross-section calculations using trajectory parallelization in distributed systems. Journal of Parallel and Distributed Computing, 191, 104902.

DOI

Alberto M. dos Santos, Clauber Henrique Souza da Costa, M Martins, R Goldbeck, Munir S. Skaf (2024). Exploring the Structural and Dynamic Properties of a Chimeric Glycoside Hydrolase Protein in the Presence of Calcium Ions. International Journal of Molecular Sciences, 25(22), 11961.

DOI

Alberto M. dos Santos, Clauber Henrique Souza da Costa, PHA Silva, Munir S. Skaf, J Lameira (2024). Exploring the reaction mechanism of polyethylene terephthalate biodegradation through QM/MM approach. The Journal of Physical Chemistry B, 128(31), 7486-7499.

DOI

E Khare, Amadeus Cavalcanti Salvador de Alcântara, N Lee, Munir S. Skaf, MJ Buehler (2024). Crosslinker energy landscape effects on dynamic mechanical properties of ideal polymer hydrogels. Materials Advances, 5(5), 1991-1997.

DOI

NS Brunetti, GG Davanzo, D de Moraes, AJR Ferrari, GF Souza, Munir S. Skaf, et al. (2023). SARS-CoV-2 uses CD4 to infect T helper lymphocytes. eLife, 12, e84790.

S Cajahuaringa, DLZ Caetano, LN Zanotto, G Araujo, Munir S. Skaf (2023). MassCCS: a high-performance collision cross-section software for large macromolecular assemblies. Journal of Chemical Information and Modeling, 63(11), 3557-3566.

DOI

AH Sampaio Dias, R Yadav, T Mokkawes, A Kumar, Munir S. Skaf, et al. (2023). Biotransformation of bisphenol by human cytochrome P450 2C9 enzymes: A density functional theory study. Inorganic Chemistry, 62(5), 2244-2256.

DOI

Amadeus Cavalcanti Salvador de Alcântara, LC Felix, DS Galvao, P Sollero, Munir S. Skaf (2022). The role of the extrafibrillar volume on the mechanical properties of molecular models of mineralized bone microfibrils. ACS Biomaterials Science & Engineering, 9(1), 230-245.

DOI

Z Zong, S Mazurkewich, Caroline Simões Pereira, H Fu, W Cai, X Shao, Munir S. Skaf, et al. (2022). Mechanism and biomass association of glucuronoyl esterase: an alpha/beta hydrolase with potential in biomass conversion. Nature Communications, 13(1), 1449.

DOI

Amadeus Cavalcanti Salvador de Alcântara, LC Felix, DS Galvao, P Sollero, Munir S. Skaf (2022). Devising bone molecular models at the nanoscale. Materials, 15(6), 2274.

Rodrigo Leandro Silveira, BC Knott, Caroline Simões Pereira, MF Crowley, Munir S. Skaf, GT Beckham (2021). Transition path sampling study of the feruloyl esterase mechanism. The Journal of Physical Chemistry B, 125(8), 2018-2030.

DOI

Caroline Simões Pereira, Rodrigo Leandro Silveira, Munir S. Skaf (2021). QM/MM simulations of enzymatic hydrolysis of cellulose: probing the viability of an endocyclic mechanism for an inverting cellulase. Journal of Chemical Information and Modeling, 61(4), 1902-1912.

DOI

LN Trentin, Caroline Simões Pereira, Rodrigo Leandro Silveira, S Hill, M Sorieul, Munir S. Skaf (2021). Nanoscale wetting of crystalline cellulose. Biomacromolecules, 22(10), 4251-4261.

DOI

MV Liberato, Érica Teixeira Prates, TA Goncalves, A Bernardes, N Vilela, J Fattori, Munir S. Skaf, et al. (2021). Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds. Journal of Biological Chemistry, 296, 100385.

DOI

R Cresswell, R Dupree, SP Brown, Caroline Simões Pereira, Munir S. Skaf, M Sorieul, et al. (2021). Importance of water in maintaining softwood secondary cell wall nanostructure. Biomacromolecules, 22(11), 4669-4680.

DOI

EA Araujo, Artur Hermano Sampaio Dias, MAS Kadowaki, V Piyadov, VOA Pellegrini, MB Urio, Munir S. Skaf, et al. (2021). Impact of cellulose properties on enzymatic degradation by bacterial GH48 enzymes. Carbohydrate Polymers, 264, 118059.

CR Santos, PACR Costa, PS Vieira, SET Gonzalez, TLR Correa, EA Lima, Munir S. Skaf, et al. (2020). Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family. Nature Chemical Biology, 16(8), 920-929.

D Sidarta-Oliveira, CP Jara, AJ Ferruzzi, Munir S. Skaf, WH Velander, et al. (2020). SARS-CoV-2 receptor is co-expressed with elements of the kinin-kallikrein, renin-angiotensin and coagulation systems in alveolar cells. Scientific Reports, 10(1), 19522.

DOI

LSM Neumann, Artur Hermano Sampaio Dias, Munir S. Skaf (2020). Molecular Modeling of Aquaporins from Leishmania major. The Journal of Physical Chemistry B, 124(28), 5825-5836.

DOI

Érica Teixeira Prates, GHR da Silva, TF Souza, Munir S. Skaf, M Pickholz, E de Paula (2020). Articaine interaction with phospholipid bilayers. Journal of Molecular Structure, 1222, 128854.

DOI

C Gavazzoni, Munir S. Skaf (2020). Adsorption of CO2 and CH4 in MIL-47 investigated by the 3D-RISM molecular theory of solvation. Physical Chemistry Chemical Physics, 22(23), 13240-13247.

Munir S. Skaf, I Polikarpov, IM Stankovic (2020). A linker of the proline-threonine repeating motif sequence is bimodal. Journal of Molecular Modeling, 26(7), 178.

DOI

MV Rubio, CRF Terrasan, FJ Contesini, MP Zubieta, JA Gerhardt, Munir S. Skaf, et al. (2019). Redesigning N-glycosylation sites in a GH3 beta-xylosidase improves the enzymatic efficiency. Biotechnology for Biofuels, 12(1), 269.

DOI

Amadeus Cavalcanti Salvador de Alcântara, I Assis, D Prada, K Mehle, S Schwan, L Costa-Paiva, Munir S. Skaf, et al. (2019). Patient-specific bone multiscale modelling, fracture simulation and risk analysis - a survey. Materials, 13(1), 106.

DOI

AC Puhl, Érica Teixeira Prates, FR Rosseto, LR Manzine, I Stankovic, Munir S. Skaf, et al. (2019). Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestris. International Journal of Biological Macromolecules, 136, 493-502.

Érica Teixeira Prates, MF Crowley, Munir S. Skaf, GT Beckham (2019). Catalytic mechanism of aryl-ether bond cleavage in lignin by LigF and LigG. The Journal of Physical Chemistry B, 123(48), 10142-10151.

DOI

SE Jorge, M Bringas, AA Petruk, M Arrar, MA Marti, Munir S. Skaf, FF Costa, et al. (2018). Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra. Archives of Biochemistry and Biophysics, 637, 73-78.

DOI

L Yu, JJ Lyczakowski, Caroline Simões Pereira, T Kotake, X Yu, A Li, Munir S. Skaf, et al. (2018). The patterned structure of galactoglucomannan suggests it may bind to cellulose in seed mucilage. Plant Physiology, 178(3), 1011-1026.

DOI

Érica Teixeira Prates, X Guan, Y Li, X Wang, PK Chaffey, Munir S. Skaf, MF Crowley, et al. (2018). The impact of O-glycan chemistry on the stability of intrinsically disordered proteins. Chemical Science, 9(15), 3710-3715.

DOI

AS Godoy, Caroline Simões Pereira, MP Ramia, Rodrigo Leandro Silveira, CM Camilo, MAS Kadowaki, Munir S. Skaf, et al. (2018). Structure, computational and biochemical analysis of PcCel45A endoglucanase from Phanerochaete chrysosporium. Scientific Reports, 8(1), 3678.

SP Collins, E Perim, TD Daff, Munir S. Skaf, DS Galvao, TK Woo (2018). Idealized carbon-based materials exhibiting record deliverable capacities for vehicular methane storage. The Journal of Physical Chemistry C, 123(2), 1050-1058.

DOI

L Zanotto, G Heerdt, Paulo César Telles de Souza, G Araujo, Munir S. Skaf (2018). High performance collision cross section calculation - HPCCS. Journal of Computational Chemistry, 39(21), 1675-1681.

DOI

Rodrigo Leandro Silveira, Munir S. Skaf (2018). Concerted motions and large-scale structural fluctuations of Trichoderma reesei Cel7A cellobiohydrolase. Physical Chemistry Chemical Physics, 20(11), 7498-7507.

DOI

HP Austin, MD Allen, BS Donohoe, NA Rorrer, FL Kearns, Rodrigo Leandro Silveira, et al. (2018). Characterization and engineering of a plastic-degrading aromatic polyesterase. Proceedings of the National Academy of Sciences, 115(19), E4350-E4357.

DOI

SJB Mallinson, MM Machovina, Rodrigo Leandro Silveira, M Garcia-Borras, N Gallup, Munir S. Skaf, et al. (2018). A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nature Communications, 9(1), 2487.

DOI

FJ Contesini, MV Liberato, MV Rubio, F Calzado, MP Zubieta, Munir S. Skaf, et al. (2017). Structural and functional characterization of a highly secreted alpha-L-arabinofuranosidase (GH62) from Aspergillus nidulans grown on sugarcane bagasse. Biochimica et Biophysica Acta - Proteins and Proteomics, 1865(12), 1758-1769.

DOI

Caroline Simões Pereira, Rodrigo Leandro Silveira, P Dupree, Munir S. Skaf (2017). Effects of xylan side-chain substitutions on xylan-cellulose interactions and implications for saccharification. Biomacromolecules, 18(4), 1311-1321.

Paulo César Telles de Souza, LC Textor, DC Melo, AS Nascimento, Munir S. Skaf, I Polikarpov (2017). An alternative conformation of ERbeta bound to estradiol reveals H12 in a stable antagonist position. Scientific Reports, 7(1), 3509.

DOI

MT Sonoda, M Dolores Elola, Munir S. Skaf (2016). Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions. Journal of Physics: Condensed Matter, 28(41), 414018.

DOI

Rodrigo Leandro Silveira, Munir S. Skaf (2016). Molecular dynamics of the Bacillus subtilis expansin EXLX1: interaction with substrates and structural basis of the lack of activity of mutants. Physical Chemistry Chemical Physics, 18(5), 3510-3521.

DOI

MV Liberato, Rodrigo Leandro Silveira, AT Prates, EA De Araujo, VOA Pellegrini, Munir S. Skaf, et al. (2016). Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism. Scientific Reports, 6(1), 23473.

DOI

F Calzado, Érica Teixeira Prates, TA Goncalves, MV Rubio, MP Zubieta, FM Squina, Munir S. Skaf, et al. (2016). Molecular basis of substrate recognition and specificity revealed in family 12 glycoside hydrolases. Biotechnology and Bioengineering, 113(12), 2577-2586.

DOI

M Busse-Wicher, A Li, Rodrigo Leandro Silveira, Caroline Simões Pereira, T Tryfona, Thiago Costa Ferreira Gomes, Munir S. Skaf, et al. (2016). Evolution of xylan substitution patterns in gymnosperms and angiosperms. Plant Physiology, 171(4), 2418-2431.

TD Daff, SP Collins, H Dureckova, E Perim, Munir S. Skaf, DS Galvao, TK Woo (2016). Evaluation of carbon nanoscroll materials for post-combustion CO2 capture. Carbon, 101, 218-225.

DOI

E Gale, RH Wirawan, Rodrigo Leandro Silveira, Caroline Simões Pereira, MA Johns, Munir S. Skaf, et al. (2016). Directed discovery of greener cosolvents: New cosolvents for use in ionic liquid based organic electrolyte solutions for cellulose dissolution. ACS Sustainable Chemistry & Engineering, 4(11), 6200-6207.

DOI

Melina Mottin, Paulo César Telles de Souza, Clarisse Gravina Ricci, Munir S. Skaf (2016). CHARMM force field parameterization of peroxisome proliferator-activated receptor gamma ligands. International Journal of Molecular Sciences, 18(1), 15.

DOI

Rodrigo Leandro Silveira, SR Stoyanov, A Kovalenko, Munir S. Skaf (2016). Cellulose aggregation under hydrothermal pretreatment conditions. Biomacromolecules, 17(8), 2582-2590.

DOI

Clarisse Gravina Ricci, Rodrigo Leandro Silveira, I Rivalta, VS Batista, Munir S. Skaf (2016). Allosteric pathways in the PPARgamma-RXRalpha nuclear receptor complex. Scientific Reports, 6(1), 19940.

Rodrigo Leandro Silveira, SR Stoyanov, S Gusarov, Munir S. Skaf, A Kovalenko (2015). Supramolecular interactions in secondary plant cell walls: effect of lignin chemical composition revealed with the molecular theory of solvation. The Journal of Physical Chemistry Letters, 6(1), 206-211.

DOI

Melina Mottin, Paulo César Telles de Souza, Munir S. Skaf (2015). Molecular recognition of PPARgamma by kinase CDK5/p25: Insights from a combination of protein-protein docking and adaptive biasing force simulations. The Journal of Physical Chemistry B, 119(26), 8330-8339.

DOI

Rodrigo Leandro Silveira, Munir S. Skaf (2015). Molecular dynamics simulations of family 7 cellobiohydrolase mutants aimed at reducing product inhibition. The Journal of Physical Chemistry B, 119(29), 9295-9303.

DOI

M Busse-Wicher, Thiago Costa Ferreira Gomes, T Tryfona, N Nikolovski, K Stott, Munir S. Skaf, et al. (2014). The pattern of xylan acetylation suggests xylan may interact with cellulose microfibrils as a twofold helical screw in the secondary plant cell wall. The Plant Journal, 79(3), 492-506.

AO Cavalcante, MCC Ribeiro, Munir S. Skaf (2014). Polarizability effects on the structure and dynamics of ionic liquids. The Journal of Chemical Physics, 140(14).

DOI

VR Coluci, DST Martinez, JG Honorio, AF de Faria, DA Morales, Munir S. Skaf, et al. (2014). Noncovalent interaction with graphene oxide: the crucial role of oxidative debris. The Journal of Physical Chemistry C, 118(4), 2187-2193.

DOI

Paulo César Telles de Souza, AC Puhl, L Martinez, R Aparicio, AS Nascimento, Munir S. Skaf, et al. (2014). Identification of a new hormone-binding site on the surface of thyroid hormone receptor. Molecular Endocrinology, 28(4), 534-545.

AT Prates, I Stankovic, Rodrigo Leandro Silveira, MV Liberato, F Henrique-Silva, Munir S. Skaf, et al. (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 domains. PLoS One, 8(3), e59069.

Rodrigo Leandro Silveira, SR Stoyanov, S Gusarov, Munir S. Skaf, A Kovalenko (2013). Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that determine cell wall strength. Journal of the American Chemical Society, 135(51), 19048-19051.

DOI

A Bernardes, Paulo César Telles de Souza, JRC Muniz, Clarisse Gravina Ricci, SD Ayers, NM Parekh, Munir S. Skaf, et al. (2013). Molecular mechanism of peroxisome proliferator-activated receptor alpha activation by WY14643. Journal of Molecular Biology, 425(16), 2878-2893.

LC Textor, F Colussi, Rodrigo Leandro Silveira, V Serpa, BL de Mello, Munir S. Skaf, et al. (2013). Joint X-ray crystallographic and molecular dynamics study of cellobiohydrolase I from Trichoderma harzianum. The FEBS Journal, 280(1), 56-69.

MA Lima, M Oliveira-Neto, MAS Kadowaki, FR Rosseto, Érica Teixeira Prates, Munir S. Skaf, et al. (2013). Aspergillus niger beta-glucosidase has a cellulase-like tadpole molecular shape that creates a new substrate binding subsite. Journal of Biological Chemistry, 288(46), 32991-33005.

AC Puhl, A Bernardes, Rodrigo Leandro Silveira, J Yuan, JLO Campos, Munir S. Skaf, et al. (2012). Mode of peroxisome proliferator-activated receptor gamma activation by luteolin. Molecular Pharmacology, 81(6), 788-799.

MV Liberato, AS Nascimento, SD Ayers, JZ Lin, A Cvoro, Rodrigo Leandro Silveira, Munir S. Skaf, et al. (2012). Medium chain fatty acids are selective peroxisome proliferator activated receptor gamma activators. PLoS One, 7(5), e36297.

SEDC Jorge, AA Petruk, EM Kimura, DM Oliveira, L Caire, Munir S. Skaf, et al. (2012). Hb S-Sao Paulo: a new sickling hemoglobin with stable polymers and decreased oxygen affinity. Archives of Biochemistry and Biophysics, 519(1), 23-31.

DOI

AA Amato, S Rajagopalan, JZ Lin, BM Carvalho, ACM Figueira, J Lu, Munir S. Skaf, et al. (2012). GQ-16, a novel peroxisome proliferator-activated receptor gamma ligand. Journal of Biological Chemistry, 287(33), 28169-28179.

Rodrigo Leandro Silveira, J Martinez, Munir S. Skaf, L Martinez (2012). Enzyme microheterogeneous hydration and stabilization in supercritical carbon dioxide. The Journal of Physical Chemistry B, 116(19), 5671-5678.

DOI

Thiago Costa Ferreira Gomes, Munir S. Skaf (2012). Cellulose-Builder: A toolkit for building crystalline structures of cellulose. Journal of Computational Chemistry, 33(14), 1338-1346.

DOI

L Bleicher, Érica Teixeira Prates, Thiago Costa Ferreira Gomes, Rodrigo Leandro Silveira, AS Nascimento, AL Rojas, Munir S. Skaf, et al. (2011). Molecular basis of the thermostability and thermophilicity of laminarinases. The Journal of Physical Chemistry B, 115(24), 7940-7949.

Tatiana Mello da Costa Faro, Munir S. Skaf, VR Coluci (2011). Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystals. The Journal of Chemical Physics, 135(24).

DOI

L Martinez, ACM Figueira, P Webb, I Polikarpov, Munir S. Skaf (2011). Mapping the intramolecular vibrational energy flow in proteins reveals functionally important residues. The Journal of Physical Chemistry Letters, 2(16), 2073-2078.

DOI

Paulo César Telles de Souza, GB Barra, LFR Velasco, ICJ Ribeiro, LA Simeoni, M Togashi, Munir S. Skaf, et al. (2011). Helix 12 dynamics and thyroid hormone receptor activity: experimental and molecular dynamics studies of Ile280 mutants. Journal of Molecular Biology, 412(5), 882-893.

DOI

OT Prates, Paulo César Telles de Souza, M Pickholz, Munir S. Skaf (2011). CHARMM-based parameterization of neutral articaine - a widely used local anesthetic. International Journal of Quantum Chemistry, 111(7-8), 1339-1345.

DOI

A Hansson, Paulo César Telles de Souza, Rodrigo Leandro Silveira, L Martinez, Munir S. Skaf (2011). CHARMM force field parameterization of rosiglitazone. International Journal of Quantum Chemistry, 111(7-8), 1346-1354.

DOI

ACM Figueira, DM Saidemberg, Paulo César Telles de Souza, L Martinez, TS Scanlan, Munir S. Skaf, et al. (2011). Analysis of agonist and antagonist effects on thyroid hormone receptor conformation by hydrogen/deuterium exchange. Molecular Endocrinology, 25(1), 15-31.

DOI

AS De Araujo, L Martinez, R de Paula Nicoluci, Munir S. Skaf, I Polikarpov (2010). Structural modeling of high-affinity thyroid receptor-ligand complexes. European Biophysics Journal, 39(11), 1523-1536.

DOI

L Martinez, Paulo César Telles de Souza, W Garcia, FAH Batista, RV Portugal, Munir S. Skaf, et al. (2010). On the denaturation mechanisms of the ligand binding domain of thyroid hormone receptors. The Journal of Physical Chemistry B, 114(3), 1529-1540.

DOI

Tatiana Mello da Costa Faro, GP Thim, Munir S. Skaf (2010). A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions. The Journal of Chemical Physics, 132(11).

DOI

L Martinez, AS Nascimento, FM Nunes, K Phillips, R Aparicio, SMG Dias, Munir S. Skaf, et al. (2009). Gaining ligand selectivity in thyroid hormone receptors via entropy. Proceedings of the National Academy of Sciences, 106(49), 20717-20722.

DOI

MHH Pomata, MT Sonoda, Munir S. Skaf, MD Elola (2009). Anomalous dynamics of hydration water in carbohydrate solutions. The Journal of Physical Chemistry B, 113(39), 12999-13006.

DOI

L Bleicher, R Aparicio, FM Nunes, L Martinez, SM Gomes Dias, Munir S. Skaf, et al. (2008). Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms. BMC Structural Biology, 8(1), 8.

DOI

AC Furlan, Munir S. Skaf (2008). Solvation of 5-fluorouracil in supercritical CO2. International Journal of Quantum Chemistry, 108(13), 2557-2563.

AC Furlan, FW Favero, J Rodriguez, D Laria, Munir S. Skaf (2008). Solvation in supercritical fluids. Solvation Effects on Molecules and Biomolecules: Computational Methods and Applications.

DOI

VR Coluci, F Sato, SF Braga, Munir S. Skaf, DS Galvao (2008). Rotational dynamics and polymerization of C60 in C60-cubane crystals: A molecular dynamics study. The Journal of Chemical Physics, 129(6).

DOI

L Martinez, I Polikarpov, Munir S. Skaf (2008). Only subtle protein conformational adaptations are required for ligand binding to thyroid hormone receptors. The Journal of Physical Chemistry B, 112(34), 10741-10751.

MHH Pomata, D Laria, Munir S. Skaf, MD Elola (2008). Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties. The Journal of Chemical Physics, 129(24).

DOI

MT Sonoda, L Martinez, P Webb, Munir S. Skaf, I Polikarpov (2008). Ligand dissociation from estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulations. Molecular Endocrinology, 22(7), 1565-1578.

DOI

M Pickholz, ON Oliveira Jr, Munir S. Skaf (2007). Interactions of chlorpromazine with phospholipid monolayers: effects of the ionization state of the drug. Biophysical Chemistry, 125(2-3), 425-434.

DOI

MT Sonoda, Munir S. Skaf (2007). Carbohydrate clustering in aqueous solutions and the dynamics of confined water. The Journal of Physical Chemistry B, 111(41), 11948-11956.

DOI

M Pickholz, ON Oliveira, Munir S. Skaf (2006). Molecular dynamics simulations of neutral chlorpromazine in zwitterionic phospholipid monolayers. The Journal of Physical Chemistry B, 110(17), 8804-8814.

DOI

L Martinez, P Webb, I Polikarpov, Munir S. Skaf (2006). Molecular dynamics simulations of ligand dissociation from thyroid hormone receptors. Journal of Medicinal Chemistry, 49(1), 23-26.

FW Favero, Munir S. Skaf (2005). Solvation of purine alkaloids in supercritical CO2 by molecular dynamics simulations. The Journal of Supercritical Fluids, 34(2), 237-241.

DOI

DA Pantano, MT Sonoda, Munir S. Skaf, D Laria (2005). Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage. The Journal of Physical Chemistry B, 109(15), 7365-7372.

DOI

Munir S. Skaf, MT Sonoda (2005). Optical Kerr effect in supercooled water. Physical Review Letters, 94(13), 137802.

DOI

SM Vechi, Munir S. Skaf (2005). Molecular-dynamics simulations of dimethylsulfoxide-methanol mixtures. The Journal of Chemical Physics, 123(15).

DOI

L Martinez, MT Sonoda, P Webb, JD Baxter, Munir S. Skaf, I Polikarpov (2005). Molecular dynamics simulations reveal multiple pathways of ligand dissociation from thyroid hormone receptors. Biophysical Journal, 89(3), 2011-2023.

DOI

MT Sonoda, SM Vechi, Munir S. Skaf (2005). A simulation study of the optical Kerr effect in liquid water. Physical Chemistry Chemical Physics, 7(6), 1176-1180.

DOI

LR Martins, Munir S. Skaf, BM Ladanyi (2004). Solvation dynamics at the water/zirconia interface: Molecular dynamics simulations. The Journal of Physical Chemistry B, 108(51), 19687-19697.

DOI

MT Sonoda, NH Moreira, L Martinez, FW Favero, SM Vechi, LR Martins, Munir S. Skaf, et al. (2004). A review on the dynamics of water. Brazilian Journal of Physics, 34(1), 3-16.

J Rodriguez, Munir S. Skaf, D Laria (2003). Solvation of excess electrons in supercritical ammonia. The Journal of Chemical Physics, 119(12), 6044-6052.

DOI

LR Martins, A Tamashiro, D Laria, Munir S. Skaf (2003). Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations. The Journal of Chemical Physics, 118(13), 5955-5963.

DOI

Munir S. Skaf, SM Vechi (2003). Polarizability anisotropy relaxation in pure and aqueous dimethylsulfoxide. The Journal of Chemical Physics, 119(4), 2181-2187.

DOI

LR Martins, Munir S. Skaf (2003). Computer simulations of the solvation dynamics of Coumarin 153 in dimethylsulfoxide. Chemical Physics Letters, 370(5-6), 683-689.

DOI

D Laria, Munir S. Skaf (2002). Path integral-molecular dynamics study of electronic states in supercritical water. The Journal of Physical Chemistry A, 106(35), 8066-8069.

DOI

LR Martins, MCC Ribeiro, Munir S. Skaf (2002). Molecular Dynamics Simulations of the Squarate Dianion (C4O42-) in Aqueous Solution. The Journal of Physical Chemistry B, 106(21), 5492-5499.

LR Martins, PAM Vazquez, Munir S. Skaf (2002). Hydration structures of the squarate dianion C4O42-: A combined molecular dynamics simulation and quantum ab initio study. Journal of Molecular Structure: THEOCHEM, 580(1-3), 137-145.

DOI

SM Vechi, Munir S. Skaf (2002). Collision-induced effects on the dielectric properties of liquid dimethylsulfoxide. Journal of the Brazilian Chemical Society, 13(5), 583-591.

DOI

KF Wong, Munir S. Skaf, CY Yang, PJ Rossky, B Bagchi, D Hu, J Yu, et al. (2001). Structural and electronic characterization of chemical and conformational defects in conjugated polymers. The Journal of Physical Chemistry B, 105(26), 6103-6107.

DOI

CY Yang, KF Wong, Munir S. Skaf, PJ Rossky (2001). Instantaneous normal mode analysis of hydrated electron solvation dynamics. The Journal of Chemical Physics, 114(8), 3598-3611.

DOI

Munir S. Skaf (2000). Nonlocal dielectric functions of molecular liquids from computer simulations. Journal of Molecular Structure: THEOCHEM, 505(1-3), 45-53.

DOI

Munir S. Skaf, D Laria (2000). Dielectric relaxation of supercritical water: Computer simulations. The Journal of Chemical Physics, 113(9), 3499.

DOI

D Laria, Munir S. Skaf (1999). Solvation response of polar liquid mixtures: Water-dimethylsulfoxide. The Journal of Chemical Physics, 111(1), 300-309.

DOI

Munir S. Skaf (1999). Molecular dynamics study of dielectric properties of water-dimethyl sulfoxide mixtures. The Journal of Physical Chemistry A, 103(50), 10719-10729.

DOI

IA Borin, Munir S. Skaf (1999). Molecular association between water and dimethyl sulfoxide in solution. The Journal of Chemical Physics, 110(13), 6412-6420.

IA Borin, Munir S. Skaf (1998). Molecular association between water and dimethyl sulfoxide in solution: the librational dynamics of water. Chemical Physics Letters, 296(1-2), 125-130.

DOI

Munir S. Skaf (1997). Static dielectric properties of a model for liquid DMSO. Molecular Physics, 90(1), 25-34.

DOI

Munir S. Skaf, IA Borin, BM Ladanyi (1997). Simulation of Solvation Dynamics in H-Bonding Solvents: Dynamics of Solute-Solvent H-Bonds in Methanol-Water Mixtures. Molecular Engineering, 7(3), 457-472.

DOI

Munir S. Skaf (1997). Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials. The Journal of Chemical Physics, 107(19), 7996-8003.

DOI

BM Ladanyi, Munir S. Skaf (1996). Wave vector-dependent dielectric relaxation of methanol-water mixtures. The Journal of Physical Chemistry, 100(4), 1368-1380.

Munir S. Skaf, BM Ladanyi (1996). Molecular dynamics simulation of solvation dynamics in methanol-water mixtures. The Journal of Physical Chemistry, 100(46), 18258-18268.

DOI

Munir S. Skaf, BM Ladanyi (1995). Molecular dynamics simulation of the wave vector-dependent static dielectric properties of methanol-water mixtures. The Journal of Chemical Physics, 102(16), 6542-6551.

DOI

Munir S. Skaf, BM Ladanyi (1995). Computer simulation of solvation dynamics in hydrogen-bonding liquids. Journal of Molecular Structure: THEOCHEM, 335(1-3), 181-188.

DOI

Munir S. Skaf, T Fonseca, BM Ladanyi (1993). Wave vector dependent dielectric relaxation in hydrogen-bonding liquids. The Journal of Chemical Physics, 98(11), 8929-8945.

Munir S. Skaf, G Stell (1993). Correlated clustering in microemulsion models. Journal of Physics A: Mathematical and General, 26(5), 1051-1061.

DOI

BM Ladanyi, Munir S. Skaf (1993). Computer simulation of hydrogen-bonding liquids. Annual Review of Physical Chemistry, 44(1), 335-368.

DOI

Munir S. Skaf, G Stell (1992). Thermodynamical, structural, and clustering properties of a microemulsion model. The Journal of Chemical Physics, 97(10), 7699-7715.

DOI

Munir S. Skaf, G Stell (1992). Alternative approach to percolation in microemulsions. Physical Review A, 46(6), R3020.

DOI

L Renlie, JS Hoye, Munir S. Skaf, G Stell (1991). Model for microemulsions: An exactly solvable case. The Journal of Chemical Physics, 95(7), 5305-5312.

DOI