Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces

Journal of Chemical Physics

Volumn 139, Issue 24, 2013, Pages

  Omelyan, Igor ^a,b,c   Kovalenko, Andriy ^a,b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF ALBERTA   (Canada)

^c INSTITUTE FOR CONDENSED MATTER PHYSICS   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONAL PROPERTIES; CONFORMATIONAL TRANSITIONS; EXTRAPOLATION SCHEMES; MODIFIED LEAST SQUARES; MOLECULAR THEORY OF SOLVATION; REFERENCE INTERACTION SITE MODELS; ROTATIONAL TRANSFORMATION; SOLVATION FREE ENERGIES;

AMINO ACIDS; APPROXIMATION THEORY; BIOMOLECULES; CONFORMATIONS; EXTRAPOLATION; MOLECULAR DYNAMICS; OPTIMIZATION; SAMPLING; STRUCTURAL ANALYSIS; THERMOSTATS; THREE DIMENSIONAL;

SOLVATION;

ALANYLALANINE; DIPEPTIDE; SOLVENT;

ARTICLE; CHEMISTRY; KINETICS; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; THERMODYNAMICS;

DIPEPTIDES; KINETICS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; SOLVENTS; THERMODYNAMICS;

EID: 84903363933     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4848716     Document Type: Article

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