Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory

Nandun M Thellamurege; Dejun Si; Fengchao Cui; Hui Li

doi:10.1063/1.4873344

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory

J Chem Phys. 2014 May 7;140(17):174115. doi: 10.1063/1.4873344.

Authors

Nandun M Thellamurege¹, Dejun Si¹, Fengchao Cui¹, Hui Li¹

Affiliation

¹ Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

PMID: 24811633
DOI: 10.1063/1.4873344

Abstract

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.