Implementation of an Adaptive Umbrella Sampling Method for the Calculation of Multidimensional Potential of Mean Force of Chemical Reactions in Solution

Journal of Computational Chemistry

Volumn 24, Issue 14, 2003, Pages 1775-1781

  Rajamani, Ramkumar ^b   Naidoo, Kevin J ^a   Gao, Jiali ^b  

^a UNIVERSITY OF CAPE TOWN   (South Africa)

^b NONE

Author keywords

Adaptive umbrella sampling; Combined QM MM; Free energy surfaces; Proton transfer

Indexed keywords

CHEMICAL REACTIONS; COMPUTER SIMULATION; FREE ENERGY; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROTONS; QUANTUM THEORY; SOLUTIONS;

PROTON TRANSFER;

CHEMICAL ENGINEERING;

PROTON; WATER;

ARTICLE; CHEMISTRY; MATHEMATICAL COMPUTING; QUANTUM THEORY; SOLUTION AND SOLUBILITY; THEORETICAL MODEL; THERMODYNAMICS;

MATHEMATICAL COMPUTING; MODELS, THEORETICAL; PROTONS; QUANTUM THEORY; SOLUTIONS; THERMODYNAMICS; WATER;

EID: 0141887118     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10315     Document Type: Article

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