Simulations of a protein crystal with a high resolution X-ray structure: Evaluation of force fields and water models

Journal of Physical Chemistry B

Volumn 114, Issue 40, 2010, Pages 12811-12824

  Cerutti, David S ^a   Freddolino, Peter L ^b   Duke Jr , Robert E ^c   Case, David A ^a  

^a RUTGERS UNIVERSITY   (United States)

^b PRINCETON UNIVERSITY   (United States)

^c NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL ATOMIC STRUCTURE; DIFFRACTION; HYDROGEN BONDS; HYDROPHOBICITY; MOLECULAR DYNAMICS; PROTEINS; THERMODYNAMICS; X RAY DIFFRACTION; X RAYS;

ATOMIC FLUCTUATIONS; CLASSICAL MOLECULAR DYNAMICS; CRYSTALLOGRAPHIC SYMMETRY; DIFFRACTION DATA; FORCE FIELDS; HIGH RESOLUTION; HYDROPHOBIC INTERACTIONS; LATTICE STRUCTURES; MOLECULAR MODELS; NON-NATIVE; POLAR GROUPS; PROTEIN CRYSTAL; PROTEIN MODELS; PROTEIN STRUCTURES; PURE WATER; ROOM TEMPERATURE; SALT BRIDGES; TIME-SCALES; UNDERLYING CAUSE; UNIT-CELL DIMENSIONS; WATER MODELS; X RAY DATA; X-RAY STRUCTURE;

COMPUTER SIMULATION;

EID: 77957835014     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp105813j     Document Type: Article

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