Skaf Lab

Molecular Dynamics Simulations

Mon, 01 Jan 2024 00:00:00 +0000

We develop and apply molecular dynamics (MD) simulations to investigate the structure, dynamics, and thermodynamics of complex molecular systems including proteins, enzymes, liquids, and nanomaterials.

Methods

Classical and enhanced-sampling MD simulations
Free energy calculations
QM/MM approaches
Development of force fields and simulation protocols

Goals

Understand molecular recognition and binding
Elucidate reaction mechanisms in enzymes
Predict thermodynamic and transport properties of liquids
Connect atomistic structure to macroscopic observables

Cellulose & Biomass Degradation

Mon, 01 Jan 2024 00:00:00 +0000

Brazil is a world leader in sugarcane-based bioenergy. Our group contributes computationally to the understanding of enzymatic biomass degradation — a key step in second-generation biofuel production.

Research Focus

Molecular simulations of cellulases and hemicellulases acting on cellulose
Structural characterization of cellulose polymorphs
Mechanism of cellulose chain decrystallization and processive degradation
Interaction of accessory proteins (LPMOs, CBMs) with cellulose surfaces

Tool

We developed Cellulose-Builder — a toolkit for building crystalline structures of cellulose for MD simulations, published in the Journal of Computational Chemistry.

Proteins & Enzyme Mechanisms

Mon, 01 Jan 2024 00:00:00 +0000

We investigate the structure, dynamics, and function of proteins and enzymes using a suite of computational approaches. Our goal is to understand how molecular architecture encodes biological function.

Topics

Conformational dynamics and allostery in proteins
Enzyme catalytic mechanisms (serine proteases, hydrolases, oxidoreductases)
Protein–ligand binding and drug discovery applications
Effect of mutations on protein stability and function
Intrinsically disordered proteins

Approaches

All-atom and coarse-grained MD simulations
Umbrella sampling and metadynamics for free energy profiles
Normal mode analysis
Network-based analysis of protein dynamics

Example Event

Sat, 01 Jun 2030 13:00:00 +0000

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Open Fellowship: Green Chemistry Strategies for Plastic Biodegradation

Tue, 01 Sep 2026 00:00:00 +0000

The group has an open FAPESP Technical Training Fellowship (Nível TT-V) position under the supervision of Prof. Munir Skaf.

The project, “Development of Advanced Green Chemistry Strategies Applied to Biodegradation and Valorization of Fossil-Based Polymers” (FAPESP process 25/15191-3), investigates enzyme–substrate catalytic reactions using QM/MM and DFT simulations, computational enzyme engineering guided by AI to optimize plastic-degrading enzymes, and molecular dynamics/QM/MM screening of predicted mutants ahead of biological validation.

Requirements: PhD in Chemistry, Physics, Biology, Computation, Bioinformatics, or a related field, with proven experience in molecular dynamics simulations.

Start date: October 2026 · Positions: 1 · Application deadline: September 16, 2026

Full details and salary table: FAPESP opportunity listing. Applications to skaf@unicamp.br.

Molecular Dynamics Insights into the Biodegradation of Synthetic Polymers by Moniliophthora roreri Cutinases

Thu, 01 Jan 2026 00:00:00 +0000

Matheus José Novais Landim

Mon, 01 Sep 2025 00:00:00 +0000

Matheus is an MSc student in the Skaf group, funded by FAPESP (process 25/11647-2, 2025–2027), working on hybrid QM/MM simulations of phosphorylation reactions in PPARg (Peroxisome Proliferator-Activated Receptor gamma).

Computational Insights into Glucose Tolerance and Stimulation in a Family 1 beta-glucosidase

Wed, 01 Jan 2025 00:00:00 +0000

Conformational dynamics and binding interactions of SARS-CoV-2 spike protein variants: Omicron, XBB.1.9.2, and EG.5

Wed, 01 Jan 2025 00:00:00 +0000

Discovery of mammalian collagens I and III within ancient poriferan biopolymer spongin

Wed, 01 Jan 2025 00:00:00 +0000

Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease

Wed, 01 Jan 2025 00:00:00 +0000

Improving recombinant protein secretion in Aspergillus nidulans by targeting the N-glycosylation machinery

Wed, 01 Jan 2025 00:00:00 +0000

Integrating computational and experimental advances in bone multiscale mechanics

Wed, 01 Jan 2025 00:00:00 +0000

Molecular-scale interactions at mineralized collagen interfaces prevent network percolation, preserving compliance

Wed, 01 Jan 2025 00:00:00 +0000

Quantification and material modelling of the localized non-bone regions in the trabecular architecture of the sacrum

Wed, 01 Jan 2025 00:00:00 +0000

Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations

Wed, 01 Jan 2025 00:00:00 +0000

Carlos Guilherme Tissi Batista

Mon, 01 Jan 2024 00:00:00 +0000

Carlos co-authored “Unraveling the Mechanical Behavior of Softwood Secondary Cell Walls through Atomistic Simulations” (Biomacromolecules, 2025) with Prof. Munir Skaf. Degree level, dates, and role in the group are placeholders pending confirmation.

Cellulose-Builder

Mon, 01 Jan 2024 00:00:00 +0000

Cellulose-Builder is a toolkit for generating crystalline cellulose structures ready for molecular dynamics simulations.

Features

Generates all major cellulose allomorphs (Iα, Iβ, II, III)
Compatible with GROMACS, NAMD, AMBER
Customizable microfibril dimensions
Outputs standard PDB and topology files

Citation

Gomes, T.C.F. & Skaf, M.S. Cellulose-Builder: A toolkit for building crystalline structures of cellulose. Journal of Computational Chemistry, 2012. DOI: 10.1002/jcc.22959

Download

Available at: ftp.iqm.unicamp.br/pub/cellulose-builder

Crosslinker energy landscape effects on dynamic mechanical properties of ideal polymer hydrogels

Mon, 01 Jan 2024 00:00:00 +0000

Dr. Alberto M. dos Santos

Mon, 01 Jan 2024 00:00:00 +0000

Alberto’s research focuses on computational studies of enzyme mechanisms, using molecular dynamics and QM/MM simulations to investigate how enzymes catalyze reactions on substrates of biotechnological interest, including glycoside hydrolases and cutinases.

Dr. Allan Jhonathan Ramos Ferrari

Mon, 01 Jan 2024 00:00:00 +0000

Allan completed his PhD in Organic Chemistry at Unicamp in 2019, with part of his doctoral research conducted at the University of Washington under Prof. David Baker on protein design. He was a postdoctoral researcher in the Skaf group at the Center for Computing in Engineering and Sciences (CCES/CEPID-FAPESP) from 2019–2021, before moving to Northwestern University, where he is now an Assistant Professor in the Department of Pharmacology.

Dr. Amadeus Cavalcanti Salvador de Alcântara

Mon, 01 Jan 2024 00:00:00 +0000

TODO - Add bio.

Dr. Ander Francisco Pereira

Mon, 01 Jan 2024 00:00:00 +0000

Ander is a postdoctoral researcher in the Skaf group, funded by FAPESP, studying the effects of sugar-derivative concentration on the interactions between substrates and carbohydrate-active enzymes. His PhD research (Unicamp), part of which was conducted as a sandwich doctorate under Prof. José N. Onuchic at Rice University, focused on solvent effects on protein folding thermodynamics.

Dr. Artur Hermano Sampaio Dias

Mon, 01 Jan 2024 00:00:00 +0000

TODO - Add bio.

Dr. Ary de Oliveira Cavalcante

Mon, 01 Jan 2024 00:00:00 +0000

Ary’s doctoral research, supervised by Prof. Munir Skaf and supported by FAPESP, focused on polarizability effects on the structure and dynamics of ionic liquids using molecular dynamics simulations. He is now on the faculty of the Department of Chemistry at the Federal University of Amazonas (UFAM), Manaus, Brazil.

Dr. Caroline Simões Pereira

Mon, 01 Jan 2024 00:00:00 +0000

Caroline’s research focused on the computational study of carbohydrate-modifying enzymes and their role in lignocellulosic biomass valorization, contributing to the understanding of plant cell wall deconstruction.

Dr. Clarisse Gravina Ricci

Mon, 01 Jan 2024 00:00:00 +0000

Clarisse’s doctoral research focused on the conformational dynamics of the PPAR nuclear receptor system using molecular dynamics simulations.

Dr. Clauber Henrique Souza da Costa

Mon, 01 Jan 2024 00:00:00 +0000

Clauber’s research spans computational enzyme mechanisms and viral protein dynamics, including QM/MM studies of cysteine proteases (cruzain, a Chagas disease target), conformational dynamics of SARS-CoV-2 spike protein variants, and molecular dynamics of cutinases for plastic biodegradation.

Dr. Érica Teixeira Prates

Mon, 01 Jan 2024 00:00:00 +0000

Érica’s doctoral research investigated the dynamics of enzymes involved in second-generation ethanol production from lignocellulosic biomass using molecular dynamics simulations.

Dr. Melina Mottin

Mon, 01 Jan 2024 00:00:00 +0000

Melina’s doctoral research focused on the conformational dynamics and ligand binding interactions of PPAR (Peroxisome Proliferator-Activated Receptor) proteins using molecular dynamics simulations.

Dr. Paulo César Telles de Souza

Mon, 01 Jan 2024 00:00:00 +0000

Paulo’s doctoral and postdoctoral research focused on the structural and dynamic properties of nuclear receptors using molecular dynamics simulations.

Dr. Rodrigo Leandro Silveira

Mon, 01 Jan 2024 00:00:00 +0000

Rodrigo’s research focused on the molecular dynamics of cellulases and their interactions with plant cell wall components, contributing to the understanding of cellulose hydrolysis mechanisms for bioenergy applications.

Dr. Tatiana Mello da Costa Faro

Mon, 01 Jan 2024 00:00:00 +0000

Tatiana’s doctoral research investigated the use of carbon nanostructures for hydrogen storage applications through molecular dynamics simulations.

Dr. Thiago Costa Ferreira Gomes

Mon, 01 Jan 2024 00:00:00 +0000

Thiago’s doctoral research focused on cellulolytic enzyme dynamics and cellulose structure. He developed Cellulose-Builder, a widely-used toolkit for building crystalline cellulose structures for molecular dynamics simulations, published in the Journal of Computational Chemistry (2012).

Exploring the reaction mechanism of polyethylene terephthalate biodegradation through QM/MM approach

Mon, 01 Jan 2024 00:00:00 +0000

Exploring the Structural and Dynamic Properties of a Chimeric Glycoside Hydrolase Protein in the Presence of Calcium Ions

Mon, 01 Jan 2024 00:00:00 +0000

HPCCS

Mon, 01 Jan 2024 00:00:00 +0000

HPCCS (High Performance Collision Cross Section) is a fast and accurate software for calculating collision cross sections (CCS) of molecular ions, used in ion mobility spectrometry–mass spectrometry (IMS-MS) experiments.

Features

Based on the Trajectory Method (TM) — the gold standard for CCS calculation
Parallelized with OpenMP for high performance
User-friendly input/output
Supports common molecular file formats

Citation

Zanotto, L. et al. High performance collision cross section calculation — HPCCS. Journal of Computational Chemistry, 2018. DOI: 10.1002/jcc.25199

Download

git clone https://github.com/cepid-cces/hpccs.git
cd hpccs
make

Ion-molecule collision cross-section calculations using trajectory parallelization in distributed systems

Mon, 01 Jan 2024 00:00:00 +0000

Luiz Patrick Cordeiro Josino

Mon, 01 Jan 2024 00:00:00 +0000

Luiz Patrick is a PhD student in the Skaf Lab at the Institute of Chemistry, Unicamp, working on computational chemistry and molecular dynamics simulations.

Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments

Mon, 01 Jan 2024 00:00:00 +0000

Neidy Samara Sousa dos Santos

Mon, 01 Jan 2024 00:00:00 +0000

Neidy’s doctoral research focuses on molecular modeling of enzymatic degradation of microbial biofilm exopolysaccharides, combining molecular dynamics simulations to understand how enzymes break down complex polysaccharides in biofilm matrices.

Pathophysiology of chikungunya virus infection associated with fatal outcomes

Mon, 01 Jan 2024 00:00:00 +0000

People

Mon, 01 Jan 2024 00:00:00 +0000

Prof. Dr. Munir Salomão Skaf

Mon, 01 Jan 2024 00:00:00 +0000

Prof. Munir Salomão Skaf is a Full Professor at the Institute of Chemistry (IQ), University of Campinas (Unicamp), Brazil. He leads the Computational Biophysical Chemistry group and is the Director of the CEPID/FAPESP Center for Computing in Engineering and Sciences.

He served as Pro-Rector of Research at Unicamp (2017–2021) and is a Level 1A CNPq researcher — the highest distinction in Brazilian science.

His research uses molecular dynamics simulations and theoretical chemistry to investigate proteins, enzymes, cellulose degradation, nanomaterials, and the physical chemistry of liquids. The group develops computational tools including HPCCS and Cellulose-Builder.

Shabir Ahmad

Mon, 01 Jan 2024 00:00:00 +0000

I am a PhD student in the Skaf Lab at the Institute of Chemistry, Unicamp. My research focuses on the computational study of lignocellulosic biomass degradation using molecular dynamics simulations, with the goal of understanding enzyme–substrate interactions at the atomic level to support bioenergy applications.

Structures of BlEst2 from Bacillus licheniformis in its propeptide and mature forms reveal autoinhibitory effects of the C-terminal domain

Mon, 01 Jan 2024 00:00:00 +0000

Thermostability Enhancement of GH62 alpha-l-Arabinofuranosidase by Directed Evolution and Rational Design

Mon, 01 Jan 2024 00:00:00 +0000

Biotransformation of bisphenol by human cytochrome P450 2C9 enzymes: A density functional theory study

Sun, 01 Jan 2023 00:00:00 +0000

MassCCS: a high-performance collision cross-section software for large macromolecular assemblies

Sun, 01 Jan 2023 00:00:00 +0000

SARS-CoV-2 uses CD4 to infect T helper lymphocytes

Sun, 01 Jan 2023 00:00:00 +0000

Contact

Mon, 24 Oct 2022 00:00:00 +0000

Tour

Mon, 24 Oct 2022 00:00:00 +0000

Devising bone molecular models at the nanoscale

Sat, 01 Jan 2022 00:00:00 +0000

Mechanism and biomass association of glucuronoyl esterase: an alpha/beta hydrolase with potential in biomass conversion

Sat, 01 Jan 2022 00:00:00 +0000

The role of the extrafibrillar volume on the mechanical properties of molecular models of mineralized bone microfibrils

Sat, 01 Jan 2022 00:00:00 +0000

Impact of cellulose properties on enzymatic degradation by bacterial GH48 enzymes

Fri, 01 Jan 2021 00:00:00 +0000

Importance of water in maintaining softwood secondary cell wall nanostructure

Fri, 01 Jan 2021 00:00:00 +0000

Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds

Fri, 01 Jan 2021 00:00:00 +0000

Nanoscale wetting of crystalline cellulose

Fri, 01 Jan 2021 00:00:00 +0000

QM/MM simulations of enzymatic hydrolysis of cellulose: probing the viability of an endocyclic mechanism for an inverting cellulase

Fri, 01 Jan 2021 00:00:00 +0000

Transition path sampling study of the feruloyl esterase mechanism

Fri, 01 Jan 2021 00:00:00 +0000

A linker of the proline-threonine repeating motif sequence is bimodal

Wed, 01 Jan 2020 00:00:00 +0000

Adsorption of CO2 and CH4 in MIL-47 investigated by the 3D-RISM molecular theory of solvation

Wed, 01 Jan 2020 00:00:00 +0000

Articaine interaction with phospholipid bilayers

Wed, 01 Jan 2020 00:00:00 +0000

Molecular Modeling of Aquaporins from Leishmania major

Wed, 01 Jan 2020 00:00:00 +0000

SARS-CoV-2 receptor is co-expressed with elements of the kinin-kallikrein, renin-angiotensin and coagulation systems in alveolar cells

Wed, 01 Jan 2020 00:00:00 +0000

Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family

Wed, 01 Jan 2020 00:00:00 +0000

Catalytic mechanism of aryl-ether bond cleavage in lignin by LigF and LigG

Tue, 01 Jan 2019 00:00:00 +0000

Crystallographic structure and molecular dynamics simulations of the major endoglucanase from Xanthomonas campestris pv. campestris

Tue, 01 Jan 2019 00:00:00 +0000

Patient-specific bone multiscale modelling, fracture simulation and risk analysis - a survey

Tue, 01 Jan 2019 00:00:00 +0000

Redesigning N-glycosylation sites in a GH3 beta-xylosidase improves the enzymatic efficiency

Tue, 01 Jan 2019 00:00:00 +0000

A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion

Mon, 01 Jan 2018 00:00:00 +0000

Characterization and engineering of a plastic-degrading aromatic polyesterase

Mon, 01 Jan 2018 00:00:00 +0000

Concerted motions and large-scale structural fluctuations of Trichoderma reesei Cel7A cellobiohydrolase

Mon, 01 Jan 2018 00:00:00 +0000

High performance collision cross section calculation - HPCCS

Mon, 01 Jan 2018 00:00:00 +0000

Idealized carbon-based materials exhibiting record deliverable capacities for vehicular methane storage

Mon, 01 Jan 2018 00:00:00 +0000

Structure, computational and biochemical analysis of PcCel45A endoglucanase from Phanerochaete chrysosporium

Mon, 01 Jan 2018 00:00:00 +0000

The impact of O-glycan chemistry on the stability of intrinsically disordered proteins

Mon, 01 Jan 2018 00:00:00 +0000

The patterned structure of galactoglucomannan suggests it may bind to cellulose in seed mucilage

Mon, 01 Jan 2018 00:00:00 +0000

Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra

Mon, 01 Jan 2018 00:00:00 +0000

An alternative conformation of ERbeta bound to estradiol reveals H12 in a stable antagonist position

Sun, 01 Jan 2017 00:00:00 +0000

Effects of xylan side-chain substitutions on xylan-cellulose interactions and implications for saccharification

Sun, 01 Jan 2017 00:00:00 +0000

Structural and functional characterization of a highly secreted alpha-L-arabinofuranosidase (GH62) from Aspergillus nidulans grown on sugarcane bagasse

Sun, 01 Jan 2017 00:00:00 +0000

Allosteric pathways in the PPARgamma-RXRalpha nuclear receptor complex

Fri, 01 Jan 2016 00:00:00 +0000

Cellulose aggregation under hydrothermal pretreatment conditions

Fri, 01 Jan 2016 00:00:00 +0000

CHARMM force field parameterization of peroxisome proliferator-activated receptor gamma ligands

Fri, 01 Jan 2016 00:00:00 +0000

Directed discovery of greener cosolvents: New cosolvents for use in ionic liquid based organic electrolyte solutions for cellulose dissolution

Fri, 01 Jan 2016 00:00:00 +0000

Evaluation of carbon nanoscroll materials for post-combustion CO2 capture

Fri, 01 Jan 2016 00:00:00 +0000

Evolution of xylan substitution patterns in gymnosperms and angiosperms

Fri, 01 Jan 2016 00:00:00 +0000

Molecular basis of substrate recognition and specificity revealed in family 12 glycoside hydrolases

Fri, 01 Jan 2016 00:00:00 +0000

Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism

Fri, 01 Jan 2016 00:00:00 +0000

Molecular dynamics of the Bacillus subtilis expansin EXLX1: interaction with substrates and structural basis of the lack of activity of mutants

Fri, 01 Jan 2016 00:00:00 +0000

Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions

Fri, 01 Jan 2016 00:00:00 +0000

Molecular dynamics simulations of family 7 cellobiohydrolase mutants aimed at reducing product inhibition

Thu, 01 Jan 2015 00:00:00 +0000

Molecular recognition of PPARgamma by kinase CDK5/p25: Insights from a combination of protein-protein docking and adaptive biasing force simulations

Thu, 01 Jan 2015 00:00:00 +0000

Supramolecular interactions in secondary plant cell walls: effect of lignin chemical composition revealed with the molecular theory of solvation

Thu, 01 Jan 2015 00:00:00 +0000

Identification of a new hormone-binding site on the surface of thyroid hormone receptor

Wed, 01 Jan 2014 00:00:00 +0000

Noncovalent interaction with graphene oxide: the crucial role of oxidative debris

Wed, 01 Jan 2014 00:00:00 +0000

Polarizability effects on the structure and dynamics of ionic liquids

Wed, 01 Jan 2014 00:00:00 +0000

The pattern of xylan acetylation suggests xylan may interact with cellulose microfibrils as a twofold helical screw in the secondary plant cell wall

Wed, 01 Jan 2014 00:00:00 +0000

Aspergillus niger beta-glucosidase has a cellulase-like tadpole molecular shape that creates a new substrate binding subsite

Tue, 01 Jan 2013 00:00:00 +0000

Joint X-ray crystallographic and molecular dynamics study of cellobiohydrolase I from Trichoderma harzianum

Tue, 01 Jan 2013 00:00:00 +0000

Molecular mechanism of peroxisome proliferator-activated receptor alpha activation by WY14643

Tue, 01 Jan 2013 00:00:00 +0000

Plant biomass recalcitrance: effect of hemicellulose composition on nanoscale forces that determine cell wall strength

Tue, 01 Jan 2013 00:00:00 +0000

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

Tue, 01 Jan 2013 00:00:00 +0000

Cellulose-Builder: A toolkit for building crystalline structures of cellulose

Sun, 01 Jan 2012 00:00:00 +0000

Enzyme microheterogeneous hydration and stabilization in supercritical carbon dioxide

Sun, 01 Jan 2012 00:00:00 +0000

GQ-16, a novel peroxisome proliferator-activated receptor gamma ligand

Sun, 01 Jan 2012 00:00:00 +0000

Hb S-Sao Paulo: a new sickling hemoglobin with stable polymers and decreased oxygen affinity

Sun, 01 Jan 2012 00:00:00 +0000

Medium chain fatty acids are selective peroxisome proliferator activated receptor gamma activators

Sun, 01 Jan 2012 00:00:00 +0000

Mode of peroxisome proliferator-activated receptor gamma activation by luteolin

Sun, 01 Jan 2012 00:00:00 +0000

Analysis of agonist and antagonist effects on thyroid hormone receptor conformation by hydrogen/deuterium exchange

Sat, 01 Jan 2011 00:00:00 +0000

CHARMM force field parameterization of rosiglitazone

Sat, 01 Jan 2011 00:00:00 +0000

CHARMM-based parameterization of neutral articaine - a widely used local anesthetic

Sat, 01 Jan 2011 00:00:00 +0000

Helix 12 dynamics and thyroid hormone receptor activity: experimental and molecular dynamics studies of Ile280 mutants

Sat, 01 Jan 2011 00:00:00 +0000

Mapping the intramolecular vibrational energy flow in proteins reveals functionally important residues

Sat, 01 Jan 2011 00:00:00 +0000

Mechanisms of the rotational dynamics of C70 in C70-cubane heteromolecular crystals

Sat, 01 Jan 2011 00:00:00 +0000

Molecular basis of the thermostability and thermophilicity of laminarinases

Sat, 01 Jan 2011 00:00:00 +0000

A Lennard-Jones plus Coulomb potential for Al3+ ions in aqueous solutions

Fri, 01 Jan 2010 00:00:00 +0000

On the denaturation mechanisms of the ligand binding domain of thyroid hormone receptors

Fri, 01 Jan 2010 00:00:00 +0000

Structural modeling of high-affinity thyroid receptor-ligand complexes

Fri, 01 Jan 2010 00:00:00 +0000

Anomalous dynamics of hydration water in carbohydrate solutions

Thu, 01 Jan 2009 00:00:00 +0000

Gaining ligand selectivity in thyroid hormone receptors via entropy

Thu, 01 Jan 2009 00:00:00 +0000

Ligand dissociation from estrogen receptor is mediated by receptor dimerization: evidence from molecular dynamics simulations

Tue, 01 Jan 2008 00:00:00 +0000

Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties

Tue, 01 Jan 2008 00:00:00 +0000

Only subtle protein conformational adaptations are required for ligand binding to thyroid hormone receptors

Tue, 01 Jan 2008 00:00:00 +0000

Rotational dynamics and polymerization of C60 in C60-cubane crystals: A molecular dynamics study

Tue, 01 Jan 2008 00:00:00 +0000

Solvation in supercritical fluids

Tue, 01 Jan 2008 00:00:00 +0000

Solvation of 5-fluorouracil in supercritical CO2

Tue, 01 Jan 2008 00:00:00 +0000

Structural basis of GC-1 selectivity for thyroid hormone receptor isoforms

Tue, 01 Jan 2008 00:00:00 +0000

Carbohydrate clustering in aqueous solutions and the dynamics of confined water

Mon, 01 Jan 2007 00:00:00 +0000

Interactions of chlorpromazine with phospholipid monolayers: effects of the ionization state of the drug

Mon, 01 Jan 2007 00:00:00 +0000

Molecular dynamics simulations of ligand dissociation from thyroid hormone receptors

Sun, 01 Jan 2006 00:00:00 +0000

Molecular dynamics simulations of neutral chlorpromazine in zwitterionic phospholipid monolayers

Sun, 01 Jan 2006 00:00:00 +0000

A simulation study of the optical Kerr effect in liquid water

Sat, 01 Jan 2005 00:00:00 +0000

Molecular dynamics simulations reveal multiple pathways of ligand dissociation from thyroid hormone receptors

Sat, 01 Jan 2005 00:00:00 +0000

Molecular-dynamics simulations of dimethylsulfoxide-methanol mixtures

Sat, 01 Jan 2005 00:00:00 +0000

Optical Kerr effect in supercooled water

Sat, 01 Jan 2005 00:00:00 +0000

Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage

Sat, 01 Jan 2005 00:00:00 +0000

Solvation of purine alkaloids in supercritical CO2 by molecular dynamics simulations

Sat, 01 Jan 2005 00:00:00 +0000

A review on the dynamics of water

Thu, 01 Jan 2004 00:00:00 +0000

Solvation dynamics at the water/zirconia interface: Molecular dynamics simulations

Thu, 01 Jan 2004 00:00:00 +0000

Computer simulations of the solvation dynamics of Coumarin 153 in dimethylsulfoxide

Wed, 01 Jan 2003 00:00:00 +0000

Polarizability anisotropy relaxation in pure and aqueous dimethylsulfoxide

Wed, 01 Jan 2003 00:00:00 +0000

Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations

Wed, 01 Jan 2003 00:00:00 +0000

Solvation of excess electrons in supercritical ammonia

Wed, 01 Jan 2003 00:00:00 +0000

Collision-induced effects on the dielectric properties of liquid dimethylsulfoxide

Tue, 01 Jan 2002 00:00:00 +0000

Hydration structures of the squarate dianion C4O42-: A combined molecular dynamics simulation and quantum ab initio study

Tue, 01 Jan 2002 00:00:00 +0000

Molecular Dynamics Simulations of the Squarate Dianion (C4O42-) in Aqueous Solution

Tue, 01 Jan 2002 00:00:00 +0000

Path integral-molecular dynamics study of electronic states in supercritical water

Tue, 01 Jan 2002 00:00:00 +0000

Instantaneous normal mode analysis of hydrated electron solvation dynamics

Mon, 01 Jan 2001 00:00:00 +0000

Structural and electronic characterization of chemical and conformational defects in conjugated polymers

Mon, 01 Jan 2001 00:00:00 +0000

Dielectric relaxation of supercritical water: Computer simulations

Sat, 01 Jan 2000 00:00:00 +0000

Nonlocal dielectric functions of molecular liquids from computer simulations

Sat, 01 Jan 2000 00:00:00 +0000

Molecular association between water and dimethyl sulfoxide in solution

Fri, 01 Jan 1999 00:00:00 +0000

Molecular dynamics study of dielectric properties of water-dimethyl sulfoxide mixtures

Fri, 01 Jan 1999 00:00:00 +0000

Solvation response of polar liquid mixtures: Water-dimethylsulfoxide

Fri, 01 Jan 1999 00:00:00 +0000

Molecular association between water and dimethyl sulfoxide in solution: the librational dynamics of water

Thu, 01 Jan 1998 00:00:00 +0000

Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials

Wed, 01 Jan 1997 00:00:00 +0000

Simulation of Solvation Dynamics in H-Bonding Solvents: Dynamics of Solute-Solvent H-Bonds in Methanol-Water Mixtures

Wed, 01 Jan 1997 00:00:00 +0000

Static dielectric properties of a model for liquid DMSO

Wed, 01 Jan 1997 00:00:00 +0000

Molecular dynamics simulation of solvation dynamics in methanol-water mixtures

Mon, 01 Jan 1996 00:00:00 +0000

Wave vector-dependent dielectric relaxation of methanol-water mixtures

Mon, 01 Jan 1996 00:00:00 +0000

Computer simulation of solvation dynamics in hydrogen-bonding liquids

Sun, 01 Jan 1995 00:00:00 +0000

Molecular dynamics simulation of the wave vector-dependent static dielectric properties of methanol-water mixtures

Sun, 01 Jan 1995 00:00:00 +0000

Computer simulation of hydrogen-bonding liquids

Fri, 01 Jan 1993 00:00:00 +0000

Correlated clustering in microemulsion models

Fri, 01 Jan 1993 00:00:00 +0000

Wave vector dependent dielectric relaxation in hydrogen-bonding liquids

Fri, 01 Jan 1993 00:00:00 +0000

Alternative approach to percolation in microemulsions

Wed, 01 Jan 1992 00:00:00 +0000

Thermodynamical, structural, and clustering properties of a microemulsion model

Wed, 01 Jan 1992 00:00:00 +0000

Model for microemulsions: An exactly solvable case

Tue, 01 Jan 1991 00:00:00 +0000

Mon, 01 Jan 0001 00:00:00 +0000