anténa Krejčí Číst cgenff server políček autorita Profese
Large scale relative protein ligand binding affinities using non-equilibrium alchemy - Chemical Science (RSC Publishing) DOI:10.1039/C9SC03754C
Frontiers | Computational Characterizations of the Interactions Between the Pontacyl Violet 6R and Exoribonuclease as a Potential Drug Target Against SARS-CoV-2 | Chemistry
How to overcome the error: "CGenFF versions are not equivalent!" in running Gromacs?
FStorm Render | Hi guys, really need you help | Facebook
Simultaneous molecular docking of different ligands to His6-tagged organophosphorus hydrolase as an effective tool for assessing their effect on the enzyme [PeerJ]
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules | SpringerLink
A scaffolded approach to unearth potential antibacterial components from epicarp of Malaysian Nephelium lappaceum L. | Scientific Reports
In silico characterization and homology modeling of cytosolic APX gene predicts novel glycine residue modulating waterlogging stress response in pigeon pea [PeerJ]
parameters for pyridoxal-5'-phosphate (PLP)-serine - CHARMM forums
Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules | SpringerLink
Molecules | Free Full-Text | Drug Repurposing for Influenza Virus Polymerase Acidic (PA) Endonuclease Inhibitor | HTML
Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free ener ... - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D1CP00215E
Additive CHARMM force field for naturally occurring modified ribonucleotides - Xu - 2016 - Journal of Computational Chemistry - Wiley Online Library
RESNAME error while using cgenff python script - User discussions - GROMACS forums
CHARMM force field parameters for 2′-hydroxybiphenyl-2-sulfinate, 2-hydroxybiphenyl, and related analogs - ScienceDirect
GitHub - jandom/paramchem: Python scrapper for paramche/cgenff server, small molecule parametrization
Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields. - Abstract - Europe PMC
Tutorial: MD Simulation of a Protein-Ligand Complex using GROMACS — Bioinformatics Review
Protein-Ligand Simulation Using GROMACS - 作业部落 Cmd Markdown 编辑阅读器
Prediction of octanol-water partition coefficients for the SAMPL6-[Formula: see text] molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields. - Abstract - Europe PMC
How to overcome the error: "CGenFF versions are not equivalent!" in running Gromacs?
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules - Kumar - 2020 - Journal of Computational Chemistry - Wiley Online Library
Molecules | Free Full-Text | Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields | HTML
Problem while generating JZ4 Topology with CGenFF - User discussions - GROMACS forums
CGenFF Server Ligand Penalties - User discussions - GROMACS forums