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Molecular Dynamics Simulations of PAMAM and PPI Dendrimers Using the GROMOS-Compatible 2016H66 Force Field

Journal of chemical information and modeling, 2019-04, Vol.59 (4), p.1444-1457

2019

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pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1539-1544

2021

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New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

Journal of chemical theory and computation, 2011-04, Vol.7 (4), p.1016-1031

2011

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Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

Journal of the American Chemical Society, 2014-03, Vol.136 (10), p.3842-3851

2014

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A GROMOS Parameter Set for Vicinal Diether Functions: Properties of Polyethyleneoxide and Polyethyleneglycol

Journal of chemical theory and computation, 2012-10, Vol.8 (10), p.3943-3963

2012

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Predicting the Miscibility and Rigidity of Poly(lactic-co-glycolic acid)/Polyethylene Glycol Blends via Molecular Dynamics Simulations

Macromolecules, 2020-05, Vol.53 (10), p.3643-3654

2020

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A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3825-3850

2016

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Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.987-1000

2021

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Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7556-7580

2020

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Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7525-7555

2020

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gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration

Journal of chemical theory and computation, 2023-01, Vol.19 (2), p.605-618

2023

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GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3379-3390

2011

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Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force Field

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1806-1826

2019

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The flavivirus capsid protein: Structure, function and perspectives towards drug design

Virus research, 2017-01, Vol.227, p.115-123

2017

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Targeting Nsp9 as an anti-SARS-CoV-2 strategy

New journal of chemistry, 2021-01, Vol.45 (2), p.522-525

2021

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Simulating the Transition between Gel and Liquid-Crystal Phases of Lipid Bilayers: Dependence of the Transition Temperature on the Hydration Level

Journal of chemical theory and computation, 2010-08, Vol.6 (8), p.2488-2500

2010

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Computer Modeling Explains the Structural Reasons for the Difference in Reactivity of Amine Transaminases Regarding Prochiral Methylketones

International journal of molecular sciences, 2022-01, Vol.23 (2), p.777

2022

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Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer

Journal of molecular graphics & modelling, 2015-07, Vol.60, p.34-42

2015

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Insights into CC Chemokine Ligand 2/Chemokine Receptor 2 Molecular Recognition: A Step Forward toward Antichemotactic Agents

Biochemistry (Easton), 2017-06, Vol.56 (25), p.3197-3210

2017

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Engineered Monomeric Human Histidine Triad Nucleotide-binding Protein 1 Hydrolyzes Fluorogenic Acyl-adenylate and Lysyl-tRNA Synthetase-generated Lysyl-adenylate

The Journal of biological chemistry, 2007-05, Vol.282 (20), p.15137-15147

2007

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Dinuclear copper() complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations

New journal of chemistry, 2020-02, Vol.44 (6), p.2597-268

2020

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Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations

European biophysics journal, 2014-11, Vol.43 (10-11), p.517-544

2014

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The mechanism by which P250L mutation impairs flavivirus-NS1 dimerization: an investigation based on molecular dynamics simulations

European biophysics journal, 2016-09, Vol.45 (6), p.573-580

2016

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Enantiomeric Segregation in the Gel Phase of Lipid Bilayers

Journal of the American Chemical Society, 2011-06, Vol.133 (22), p.8464-8466

2011

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Temperature Dependence of the Dielectric Permittivity of Acetic Acid, Propionic Acid and Their Methyl Esters: A Molecular Dynamics Simulation Study

Chemphyschem, 2012-04, Vol.13 (5), p.1182-1190

2012

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Molecular Dynamics Simulations of PAMAM and PPI Dendrimers Using the GROMOS-Compatible 2016H66 Force Field

pyPolyBuilder: Automated Preparation of Molecular Topologies and Initial Configurations for Molecular Dynamics Simulations of Arbitrary Supramolecules

New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

A GROMOS Parameter Set for Vicinal Diether Functions: Properties of Polyethyleneoxide and Polyethyleneglycol

Predicting the Miscibility and Rigidity of Poly(lactic-co-glycolic acid)/Polyethylene Glycol Blends via Molecular Dynamics Simulations

A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set

Drug-Loading Capacity of PAMAM Dendrimers Encapsulating Quercetin Molecules: A Molecular Dynamics Study with the 2016H66 Force Field

Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies

Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

gmak: A Parameter-Space Mapping Strategy for Force-Field Calibration

GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories

Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force Field

The flavivirus capsid protein: Structure, function and perspectives towards drug design

Targeting Nsp9 as an anti-SARS-CoV-2 strategy

Simulating the Transition between Gel and Liquid-Crystal Phases of Lipid Bilayers: Dependence of the Transition Temperature on the Hydration Level

Computer Modeling Explains the Structural Reasons for the Difference in Reactivity of Amine Transaminases Regarding Prochiral Methylketones

Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer

Insights into CC Chemokine Ligand 2/Chemokine Receptor 2 Molecular Recognition: A Step Forward toward Antichemotactic Agents

Engineered Monomeric Human Histidine Triad Nucleotide-binding Protein 1 Hydrolyzes Fluorogenic Acyl-adenylate and Lysyl-tRNA Synthetase-generated Lysyl-adenylate

Dinuclear copper() complexes containing oxamate and blocking ligands: crystal structure, magnetic properties, and DFT calculations

Effect of the cosolutes trehalose and methanol on the equilibrium and phase-transition properties of glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulations

The mechanism by which P250L mutation impairs flavivirus-NS1 dimerization: an investigation based on molecular dynamics simulations

Enantiomeric Segregation in the Gel Phase of Lipid Bilayers

Temperature Dependence of the Dielectric Permittivity of Acetic Acid, Propionic Acid and Their Methyl Esters: A Molecular Dynamics Simulation Study

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