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

scientific article published on 08 August 2012

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

artículo científico publicado en 2016

Anti-biofilm potential of phenolic acids: the influence of environmental pH and intrinsic physico-chemical properties.

artículo científico publicado en 2016

Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?

artículo científico publicado en 2020

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

artículo científico publicado en 2015

Chiral Chlorohydrins from the Biocatalyzed Reduction of Chloroketones: Chiral Building Blocks for Antiretroviral Drugs

Dynamical behavior of the vascular endothelial growth factor: biological implications

scientific article published on 01 May 2007

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

artículo científico publicado en 2014

Enantiomeric Segregation in the Gel Phase of Lipid Bilayers ⬇️

artículo científico publicado el 16 de mayo de 2011

Engineered monomeric human histidine triad nucleotide-binding protein 1 hydrolyzes fluorogenic acyl-adenylate and lysyl-tRNA synthetase-generated lysyl-adenylate

artículo científico publicado en 2007

Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies

artículo científico publicado en 2020

GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories

artículo científico publicado en 2011

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

artículo científico publicado en 2019

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

artículo científico publicado en 2017

Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: a comparative molecular dynamics study

artículo científico publicado en 2010

Investigating the differential activation of vascular endothelial growth factor (VEGF) receptors.

artículo científico publicado en 2009

Long-timescale motions in glycerol-monopalmitate lipid bilayers investigated using molecular dynamics simulation

artículo científico publicado en 2014

MDWiZ: a platform for the automated translation of molecular dynamics simulations

artículo científico publicado en 2013

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

scientific article published on 26 March 2019

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

artículo científico publicado en 2011

New functionalities in the GROMOS biomolecular simulation software

artículo científico publicado en 2011

New insights into flavivirus biology: the influence of pH over interactions between prM and E proteins.

artículo científico publicado en 2017

On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues

artículo científico publicado en 2020

On the development of a nucleophilic methylthiolation methodology

artículo científico publicado en 2020

On the structure, interactions, and dynamics of bound VEGF

scientific article published on 05 October 2007

Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle.

artículo científico publicado en 2014

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

scientific article published on 12 May 2020

Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: influence on the folding properties of two beta-peptides in methanol

artículo científico publicado en 2012

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

artículo científico publicado en 2019

Simulating Bilayers of Nonionic Surfactants with the GROMOS-Compatible 2016H66 Force Field

artículo científico publicado en 2017

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

artículo científico publicado en 2010

Solvent effects on the decarboxylation of trichloroacetic acid: insights from ab initio molecular dynamics simulations

scientific article published on 01 August 2018

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

artículo científico publicado en 2020

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

article

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

artículo científico publicado en 2016

gem-Dichlorocyclopropanation of Dicarbonyl Derivatives

scientific article published on 24 October 2019

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

scientific article published in 2021

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

artículo científico publicado en 2017

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