Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package

Journal Article · Tue Apr 10 00:00:00 EDT 2012 · Journal of Chemical Theory and Computation, 8(4):1246-1254

DOI:https://doi.org/10.1021/ct2009297· OSTI ID:1039105

Chuev, Gennady N; Valiev, Marat; Fedotova, Marina V

We have developed a hybrid approach based on a combination of integral equation theory of molecular liquids and QM/MM methodology in NorthWest computational Chemistry (NWChem) software package. We have split the evaluations into conse- quent QM/MM and statistical mechanics calculations based on the one-dimensional reference interaction site model, which allows us to reduce signicantly the time of computation. The method complements QM/MM capabilities existing in the NWChem package. The accuracy of the presented method was tested through com- putation of water structure around several organic solutes and their hydration free energies. We have also evaluated the solvent effect on the conformational equilibria. The applicability and limitations of the developed approach are discussed.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1039105
• Report Number(s): PNNL-SA-84845; 34900; KC0301020; TRN: US201209%%168
• Journal Information: Journal of Chemical Theory and Computation, 8(4):1246-1254, Vol. 8, Issue 4
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
ACCURACY
CHEMISTRY
COMPUTER CODES
HYDRATION
INTEGRAL EQUATIONS
SOLUTES
SOLVATION
SOLVENTS
STATISTICAL MECHANICS
WATER
theory
solvation
QM/MM
NWChem
computational chemistry
Environmental Molecular Sciences Laboratory