Automatic GROMACS topology generation and comparisons of force fields for solvation free energy calculations

Journal of Physical Chemistry B

Volumn 119, Issue 3, 2015, Pages 810-823

  Lundborg, Magnus ^a   Lindahl, Erik ^a,b  

^a Linköping University   (Sweden)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMATION; MOLECULAR DYNAMICS; MOLECULES; SOLVATION; TOPOLOGY;

ADAPTIVE OPTIMIZATION; AUTOMATED PROCEDURES; AUTOMATED SETUP; FORCE FIELD DEVELOPMENT; FREE-ENERGY CALCULATIONS; MOLECULAR DYNAMICS SIMULATIONS; SOLVATION FREE ENERGIES; TOPOLOGY GENERATION;

FREE ENERGY;

LIGAND; SOLVENT; WATER;

AUTOMATION; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; MOLECULAR DYNAMICS; THERMODYNAMICS;

AUTOMATION; LIGANDS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; SOLVENTS; THERMODYNAMICS; WATER;

EID: 84921510376     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp505332p     Document Type: Article

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