Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins

Proteins: Structure, Function and Genetics

Volumn 45, Issue 4, 2001, Pages 428-437

  Gelpí, Josep Lluis ^a   Kalko, Susana G ^a,b   Barril, Xavier ^a   Cirera, Jordi ^a   De La Cruz, Xavier ^a   Luque, F Javier ^a   Orozco, Modesto ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUT DE BIOLOGIA MOLECULAR DE BARCELONA   (Spain)

Author keywords

CMIP; Counterions; MD simulations; Water molecules

Indexed keywords

ION; PROTEIN; WATER;

ACCURACY; ARTICLE; CALCULATION; COST CONTROL; CRYSTALLOGRAPHY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; SIMULATION; STANDARDIZATION; WATER FLOW;

ACETYLCHOLINESTERASE; ANIMALS; BINDING SITES; CATALASE; COMPUTER SIMULATION; ELECTROSTATICS; HUMANS; IONS; MODELS, CHEMICAL; MOTION; PROTEIN CONFORMATION; PROTEINS; THYMIDINE KINASE; WATER;

EID: 0035576327     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.1159     Document Type: Article

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