Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH

Journal of Chemical Physics

Volumn 137, Issue 18, 2012, Pages

  Wallace, Jason A ^a   Shen, Jana K ^a,b  

^a UNIVERSITY OF OKLAHOMA   (United States)

^b UNIVERSITY OF MARYLAND   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALIPHATIC DICARBOXYLIC ACIDS; AVERAGE ABSOLUTE DEVIATION; CARBON-CHAIN LENGTH; CHARGE NEUTRALITY; CONSTANT PH MOLECULAR DYNAMICS; GENERALIZED REACTION FIELDS; MOLECULAR DYNAMICS SIMULATIONS; PROTON TITRATION;

ATOMS; DISSOCIATION; ELECTROSTATICS; REACTION KINETICS; TITRATION;

MOLECULAR DYNAMICS;

DICARBOXYLIC ACID;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; PH; STATIC ELECTRICITY;

DICARBOXYLIC ACIDS; HYDROGEN-ION CONCENTRATION; MOLECULAR DYNAMICS SIMULATION; STATIC ELECTRICITY;

EID: 84870174327     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4766352     Document Type: Article

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