Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference poisson-boltzmann method

Journal of Computational Chemistry

Volumn 25, Issue 16, 2004, Pages 2049-2064

  Prabhu, Ninad V ^a   Zhu, Peijuan ^b   Sharp, Kim A ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Continuum solvent; Finite difference poisson boltzmann; Implicit solvent; Molecular dynamics

Indexed keywords

CONTINUUM SOLVENT; FINITE-DIFFERENCE POISSON-BOLTZMANN; IMPLICIT SOLVENT;

COMPUTER SIMULATION; COMPUTER SOFTWARE; CONFORMATIONS; CRYSTAL STRUCTURE; DNA; ELECTROSTATICS; ENZYMES; ERROR ANALYSIS; FINITE DIFFERENCE METHOD; HYDROPHOBICITY; MATHEMATICAL MODELS; PROTEINS;

MOLECULAR DYNAMICS;

CALMODULIN; CARRIER PROTEIN; CYTOCHROME C; FLAVODOXIN; HORSERADISH PEROXIDASE; PROTEIN; UBIQUITIN;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PROTEIN CONFORMATION; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CALMODULIN; CARRIER PROTEINS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; CYTOCHROMES C; FLAVODOXIN; HORSERADISH PEROXIDASE; MODELS, MOLECULAR; PROTEIN CONFORMATION; PROTEINS; THERMODYNAMICS; UBIQUITIN;

EID: 9244259076     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20138     Document Type: Article

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