Development of softcore potential functions for overcoming steric barriers in molecular dynamics simulations

Journal of Molecular Graphics and Modelling

Volumn 22, Issue 5, 2004, Pages 405-413

  Hornak, Viktor ^a   Simmerling, Carlos ^a  

^a STONY BROOK UNIVERSITY   (United States)

Author keywords

Conformational sampling; Loop prediction; Molecular dynamics; PMF; Potential of mean force; Softcore potential; Steric barriers

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; MOLECULAR STRUCTURE; PROTEINS; STEREOCHEMISTRY;

MEAN FORCE FUNCTION; NONBONDED POTENTIAL;

MOLECULAR DYNAMICS;

ATOM; CALCULATION; CONFERENCE PAPER; DATA BASE; FORCE; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; PRIORITY JOURNAL; PROTEIN INTERACTION; SAMPLING; SIMULATION;

AMINO ACIDS; ANTIBODIES; COMPUTER SIMULATION; MODELS, MOLECULAR; PROTO-ONCOGENE PROTEINS P21(RAS); THERMODYNAMICS; TIME FACTORS;

JONES;

EID: 1942455285     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2003.12.007     Document Type: Conference Paper

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