Input files for the Yank software to reproduce the binding free energy calculations with D-MBIS atomic charges and Lennard-Jones parameters
Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechan...
Supplementary files for article: Machine learning force fields based on local parametrization of dis...
The present thesis deals with some studies in molecular dynamics using spectroscopic data. Two new a...
Binding affinity prediction by means of computer simulation has been increasingly incorporated in dr...
Molecular dynamics simulations are helpful tools for a range of applications, ranging from drug disc...
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from...
Binding free energy calculations offer a thermodynamically rigorous method to compute protein-ligand...
AbstractIn this article we provide a data package containing the topology files and parameters compa...
We propose a methodology to derive pairwise-additive noncovalent force fields from monomer electron ...
Molecular dynamics simulations have revolutionized chemistry by allowing cheap and fast in silico an...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
Abstract: Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested fo...
Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aide...
Parameters defining interaction potentials between amino-acid beads in the OPEPv7 force field. CA s...
Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechan...
Supplementary files for article: Machine learning force fields based on local parametrization of dis...
The present thesis deals with some studies in molecular dynamics using spectroscopic data. Two new a...
Binding affinity prediction by means of computer simulation has been increasingly incorporated in dr...
Molecular dynamics simulations are helpful tools for a range of applications, ranging from drug disc...
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from...
Binding free energy calculations offer a thermodynamically rigorous method to compute protein-ligand...
AbstractIn this article we provide a data package containing the topology files and parameters compa...
We propose a methodology to derive pairwise-additive noncovalent force fields from monomer electron ...
Molecular dynamics simulations have revolutionized chemistry by allowing cheap and fast in silico an...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
The quality of atomistic simulations depends decisively on the accuracy of the underlying energy fun...
Abstract: Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested fo...
Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aide...
Parameters defining interaction potentials between amino-acid beads in the OPEPv7 force field. CA s...
Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechan...
Supplementary files for article: Machine learning force fields based on local parametrization of dis...
The present thesis deals with some studies in molecular dynamics using spectroscopic data. Two new a...
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