QM/MM based fitting of atomic polarizabilities for use in condensed-phase biomolecular simulation

C.R. Vosmeer, A.S. Rustenburg, J.E. Rice, H.W. Horn, W.C. Swope, D.P. Geerke

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Accounting for electronic polarization effects in biomolecular simulation (by using a polarizable force field) can increase the accuracy of simulation results. However, the use of gas-phase estimates of atomic polarizabilities α
Original languageEnglish
Pages (from-to)3839-3853
JournalJournal of Chemical Theory and Computation
Volume8
Issue number10
Early online date27 Apr 2012
DOIs
Publication statusPublished - 2012

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