Molecular dynamics simulation of highly charged proteins: Comparison of the particle-particle particle-mesh and reaction field methods for the calculation of electrostatic interactions

Protein Science

Volumn 12, Issue 10, 2003, Pages 2161-2172

  Gargallo, Raimundo ^a   Hünenberger, Philippe H ^b   Avilés, Francesc X ^c   Oliva, Baldomero ^d  

^a UNIVERSITY OF BARCELONA   (Spain)

^b ETH ZURICH   (Switzerland)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^d UNIVERSITAT POMPEU FABRA   (Spain)

Author keywords

Electrostatics; Entropy; Essential dynamics; Molecular dynamics; Procarboxypeptidase B; Solvation

Indexed keywords

CARBOXYPEPTIDASE; GLOBULAR PROTEIN; PROCARBOXYPEPTIDASE B; SOLVENT; UNCLASSIFIED DRUG;

ARTICLE; ATOMIC PARTICLE; CALCULATION; CHEMICAL REACTION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; ELECTRICITY; ENERGY; ENTROPY; ENZYME ACTIVATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN DOMAIN; PROTEIN STRUCTURE; SIMULATION; SOLVATION; THERMODYNAMICS;

ALGORITHMS; ANIMALS; CARBOXYPEPTIDASE B; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ELECTROSTATICS; ENTROPY; ENZYME ACTIVATION; ENZYME PRECURSORS; MODELS, MOLECULAR; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; PROTEINS; SWINE;

SUIDAE;

EID: 0141524056     PISSN: 09618368     EISSN: None     Source Type: Journal    
DOI: 10.1110/ps.03137003     Document Type: Article

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