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The CHARMM–TURBOMOLE interface for efficient and accurate QM/MM molecular dynamics, free energies, and excited state properties
Author(s) -
Riahi Saleh,
Rowley Christopher N.
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23716
Subject(s) - qm/mm , molecular dynamics , excited state , polarizability , chemistry , solvation , force field (fiction) , free energy perturbation , density functional theory , polarizable continuum model , molecule , molecular physics , computational chemistry , atomic physics , physics , quantum mechanics , organic chemistry
Abstract The quantum mechanical (QM)/molecular mechanical (MM) interface between Chemistry at HARvard Molecular Mechanics (CHARMM) and TURBOMOLE is described. CHARMM provides an extensive set of simulation algorithms, like molecular dynamics (MD) and free energy perturbation, and support for mature nonpolarizable and Drude polarizable force fields. TURBOMOLE provides fast QM calculations using density functional theory or wave function methods and excited state properties. CHARMM–TURBOMOLE is well‐suited for extended QM/MM MD simulations using first principles methods with large (triple‐ ζ ) basis sets. We demonstrate these capabilities with a QM/MM simulation of Mg 2+ (aq), where the MM outer sphere water molecules are represented using the SWM4‐NDP Drude polarizable force field and the ion and inner coordination sphere are represented using QM PBE, PBE0, and MP2 methods. The relative solvation free energies of Mg 2+ and Zn 2+ were calculated using thermodynamic integration. We also demonstrate the features for excited state properties. We calculate the time‐averaged solution absorption spectrum of indole, the emission spectrum of the indole1 L aexcited state, and the electronic circular dichroism spectrum of an oxacepham. © 2014 Wiley Periodicals, Inc.