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A QM/MM/continuum model for computations in solution: Comparison with QM/MM molecular dynamics simulations
Author(s) -
Chalmet S.,
Rinaldi D.,
RuizLópez M. F.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1410
Subject(s) - molecular dynamics , qm/mm , multipole expansion , monte carlo method , quantum , statistical physics , computation , chemistry , molecule , physics , molecular mechanics , quantum monte carlo , quantum mechanics , classical mechanics , computational chemistry , statistics , mathematics , algorithm , computer science
We propose a model for fast quantum mechanical computations of molecules and processes in solution. The chemical system is described quantum mechanically (QM) using density functional theory. A few discrete solvent molecules are described using molecular mechanics (MM) force fields. The bulk solvent is described through a dielectric continuum model. The interaction between the QM/MM aggregate and the continuum is computed by using a multipole moment development of the charge distribution of the former. This is an intermediate model between the standard continuum approach and the combined quantum mechanics and molecular mechanics (QM/MM) technique, in which a large number of MM solvent molecules is considered and a statistical simulation of the solution is performed. The method may also be used to estimate long‐range interactions in combined QM/MM Monte Carlo or molecular dynamics simulations. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001