Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities

Journal Article

A fast and accurate Quantum Mechanics/Molecular Mechanics method is described for thermodynamic simulation of solutes (or active sites in flexible molecules) in polar environments. The solute is described quantum mechanically and is held fixed during averaging over solvent configurations, which are described by Molecular Mechanics. Quantum calculations during simulation are replaced by the evaluation of the response of the solute to the long range electric field of the solvent, using precalculated generalized electric moments and polarizabilities. This results in huge decrease of computational time without affecting the accuracy of the QM/MM results. Implementation in a Monte Carlo program accelerated the simulations of guanine and the phenylalanine dipeptide in TIP3P water by over four orders of magnitude. Polarizability is essential for accuracy. Its inclusion decreases the average signed energy error and its standard deviation from 5.69 to 0.003 and 1.22 to 0.013 kcal/mol, respectively, for the dipeptide. Hyperpolarizability contributions are insignificant. © 2012 Elsevier B.V. All rights reserved.

Full Text

Duke Authors

Cited Authors

  • Janowski, T; Wolinski, K; Pulay, P

Published Date

  • March 19, 2012

Published In

Volume / Issue

  • 530 /

Start / End Page

  • 1 - 9

International Standard Serial Number (ISSN)

  • 0009-2614

Digital Object Identifier (DOI)

  • 10.1016/j.cplett.2012.01.008

Citation Source

  • Scopus