Solvent interaction energy calculations on molecular dynamics trajectories: Increasing the efficiency using systematic frame selection

Journal of Chemical Information and Modeling

Volumn 51, Issue 10, 2011, Pages 2680-2689

  Lill, Markus A ^a   Thompson, Jared J ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOINFORMATICS; FREE ENERGY; POINT CONTACTS; PROTEINS; SOLVENTS;

COMPUTATIONAL COSTS; FREE-ENERGY DIFFERENCE; LINEAR INTERACTION ENERGIES (LIE); MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR DYNAMICS TRAJECTORIES; PROTEIN STRUCTURES; SOLVENT INTERACTIONS; SOLVENT-ACCESSIBLE SURFACES;

MOLECULAR DYNAMICS;

LIGAND; PROTEIN; SOLVENT;

ARTICLE; CHEMISTRY; METABOLISM; MOLECULAR DYNAMICS; THERMODYNAMICS;

LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEINS; SOLVENTS; THERMODYNAMICS;

EID: 80054904239     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200191m     Document Type: Article

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