Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization

Journal of Physical Chemistry B

Volumn 115, Issue 2, 2011, Pages 249-261

  Rahaman, Obaidur ^a   Van Duin, Adri C T ^b   Goddard, William A ^c   Doren, Douglas J ^a  

^a UNIVERSITY OF DELAWARE   (United States)

^b The Pennsylvania State University   (United States)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; DYNAMICS; HYDROCARBONS; ION EXCHANGE; MOLECULAR DYNAMICS; MOLECULES; OPTIMIZATION; PROTON TRANSFER; REACTION KINETICS; SOLVATION;

AQUEOUS ENVIRONMENT; CONFORMATIONAL DISTRIBUTION; CONFORMATIONAL ISOMERIZATION; DIRECT REACTION MECHANISM; FORCE FIELD PARAMETERS; GASPHASE; HYDROCARBON POTENTIAL; MOLECULAR DYNAMICS SIMULATIONS; ORGANIC MOLECULES; PROTON TRANSFER REACTIONS; REACTION PATHWAYS; REACTIVE FORCE FIELD; SOLVATION STRUCTURE; SOLVENT EFFECTS; TAUTOMERIZATIONS; TRAINING SETS; WATER COMPLEXES; WATER MOLECULE; ZWITTERIONIC FORMS;

AMINO ACIDS;

EID: 78651447815     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp108642r     Document Type: Article

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