Interaction of charged amino-acid side chains with ions: An optimization strategy for classical force fields

Journal of Physical Chemistry B

Volumn 118, Issue 14, 2014, Pages 3960-3972

  Kahlen, Jens ^a   Salimi, Leila ^a,b   Sulpizi, Marialore ^b   Peter, Christine ^c   Donadio, Davide ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

^c UNIVERSITY OF KONSTANZ   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHAINS; IONS; MOLECULAR DYNAMICS; OPTIMIZATION; THERMODYNAMICS; VAN DER WAALS FORCES;

ASSOCIATION CONSTANT; BIOMOLECULAR SYSTEM; CLASSICAL FORCE FIELDS; FIRST-PRINCIPLES MOLECULAR DYNAMICS; GENERAL OPTIMIZATIONS; OPTIMIZATION STRATEGY; SOLVATION PROPERTIES; THERMODYNAMIC AND STRUCTURAL PROPERTIES;

ASSOCIATION REACTIONS;

ACETIC ACID DERIVATIVE; AMINO ACID; CALCIUM ACETATE; CALCIUM DERIVATIVE; ION; WATER;

CHEMISTRY; HYDROGEN BOND; MOLECULAR DYNAMICS; STATIC ELECTRICITY; THERMODYNAMICS;

ACETATES; AMINO ACIDS; CALCIUM COMPOUNDS; HYDROGEN BONDING; IONS; MOLECULAR DYNAMICS SIMULATION; STATIC ELECTRICITY; THERMODYNAMICS; WATER;

EID: 84898494033     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp412490c     Document Type: Article

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