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NMR refinement and peptide folding using the GROMACS software

Journal of biomolecular NMR, 2021-05, Vol.75 (4-5), p.143-149

2021

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GROMACS molecule & liquid database

Bioinformatics (Oxford, England), 2012-03, Vol.28 (5), p.752-753

2012

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Time-Resolved WAXS Reveals Accelerated Conformational Changes in Iodoretinal-Substituted Proteorhodopsin

Biophysical journal, 2011-09, Vol.101 (6), p.1345-1353

2011

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Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

Communications chemistry, 2021-05, Vol.4 (1), p.61-61, Article 61

2021

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Local Partition Coefficients Govern Solute Permeability of Cholesterol-Containing Membranes

Biophysical journal, 2013-12, Vol.105 (12), p.2760-2770

2013

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Thiamin Function, Metabolism, Uptake, and Transport

Biochemistry (Easton), 2014-02, Vol.53 (5), p.821-835

2014

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Water Determines the Structure and Dynamics of Proteins

Chemical reviews, 2016-07, Vol.116 (13), p.7673-7697

2016

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Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models

Journal of chemical information and modeling, 2018-05, Vol.58 (5), p.1037-1052

2018

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Microscopic origins of conductivity in molten salts unraveled by computer simulations

Communications chemistry, 2021-01, Vol.4 (1), p.9-9, Article 9

2021

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Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1034-1043

2017

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GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Journal of chemical theory and computation, 2008-03, Vol.4 (3), p.435-447

2008

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Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study

Angewandte Chemie (International ed.), 2008-02, Vol.47 (8), p.1417-1420

2008

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Chemical Properties, Environmental Fate, and Degradation of Seven Classes of Pollutants

Chemical research in toxicology, 2014-05, Vol.27 (5), p.713-737

2014

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GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

Bioinformatics, 2013-04, Vol.29 (7), p.845-854

2013

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g_whamA Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

Journal of chemical theory and computation, 2010-12, Vol.6 (12), p.3713-3720

2010

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Influence of Na+ and Mg2+ ions on RNA structures studied with molecular dynamics simulations

Nucleic acids research, 2018-06, Vol.46 (10), p.4872-4882

2018

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Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.61-74

2012

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Classical molecular dynamics

The Journal of chemical physics, 2021-03, Vol.154 (10), p.100401-100401

2021

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Impact of Dispersion Coefficient on Simulations of Proteins and Organic Liquids

The journal of physical chemistry. B, 2018-08, Vol.122 (33), p.8018-8027

2018

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GROMACS: Fast, flexible, and free

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1701-1718

2005

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Molten alkali halides - temperature dependence of structure, dynamics and thermodynamics

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (34), p.18516-18524

2019

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Can molecular dynamics be used to simulate biomolecular recognition?

The Journal of chemical physics, 2023-05, Vol.158 (18)

2023

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Atomistic simulation of ion solvation in water explains surface preference of halides

Proceedings of the National Academy of Sciences - PNAS, 2011-04, Vol.108 (17), p.6838-6842

2011

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Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

The Journal of chemical physics, 2016-09, Vol.145 (11)

2016

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Atomistic Simulation of Protein Encapsulation in Metal–Organic Frameworks

The journal of physical chemistry. B, 2016-01, Vol.120 (3), p.477-484

2016

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NMR refinement and peptide folding using the GROMACS software

GROMACS molecule & liquid database

Time-Resolved WAXS Reveals Accelerated Conformational Changes in Iodoretinal-Substituted Proteorhodopsin

Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

Local Partition Coefficients Govern Solute Permeability of Cholesterol-Containing Membranes

Thiamin Function, Metabolism, Uptake, and Transport

Water Determines the Structure and Dynamics of Proteins

Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models

Microscopic origins of conductivity in molten salts unraveled by computer simulations

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Picosecond Melting of Ice by an Infrared Laser Pulse: A Simulation Study

Chemical Properties, Environmental Fate, and Degradation of Seven Classes of Pollutants

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

g_whamA Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

Influence of Na+ and Mg2+ ions on RNA structures studied with molecular dynamics simulations

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Classical molecular dynamics

Impact of Dispersion Coefficient on Simulations of Proteins and Organic Liquids

GROMACS: Fast, flexible, and free

Molten alkali halides - temperature dependence of structure, dynamics and thermodynamics

Can molecular dynamics be used to simulate biomolecular recognition?

Atomistic simulation of ion solvation in water explains surface preference of halides

Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity

Atomistic Simulation of Protein Encapsulation in Metal–Organic Frameworks

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