Mixed QM/MM molecular electrostatic potentials

TitleMixed QM/MM molecular electrostatic potentials
Publication TypeJournal Article
Year of Publication2000
AuthorsHernandez, B, Luque FJ, Orozco M
JournalJournal of computer-aided molecular design
Pagination329 - 339
Date Published2000/05//
KeywordsAlgorithms; Computer Simulation; Drug Design; Models, Molecular; Quantum Theory; Static Electricity; Thermodynamics
AbstractA new method is presented for the calculation of the Molecular Electrostatic Potential (MEP) in large systems. Based on the mixed Quantum Mechanics/Molecular Mechanics (QM/MM) approach, the method assumes both a quantum and classical description for the molecule, and the calculation of the MEP in the space surrounding the molecule is made using this dual treatment. The MEP at points close to the molecule is computed using a full QM formalism, while a pure classical evaluation of the MEP is used for points located at large distances from the molecule. The algorithm allows the user to select the desired level of accuracy in the MEP, so that the definition of the regions where the MEP is computed at the classical or QM levels is adjusted automatically. The potential use of this QM/MM MEP in molecular modeling studies is discussed.