QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians

Physical Chemistry Chemical Physics : PCCP
Daan P GeerkeWilfred F van Gunsteren

Abstract

Well-established semi-empirical quantum-mechanical methods such as AM1, PM3 and MNDO poorly describe hydrogen-bonding interactions. The recently developed OM1, OM2 and OM3 methods, which include explicit corrections in the one-electron terms of the Hamiltonian to counteract for the neglect of orthogonalization effects, show an improved description of hydrogen bonding. In the current work we compare the performance of the OMx models on the one hand and the AM1, PM3 and MNDO methods (as well as the SCC-DFTB method) on the other when used in combination with a classical force field in QM/MM calculations on a water dimer in the gas phase, and in QM/MM simulations of a QM water 'solute' in liquid MM water. It is found that when using the OMx methods to describe the QM water molecule, values for QM-MM interaction energies and the molecular dipole moment of the QM solute are significantly closer to experiment than when using the other semi-empirical methods. In addition, the compatibility of OM3 with the classical Hamiltonian improves upon explicitly including electronic polarization in the MM subsystem.

References

Jul 21, 2004·Journal of Computational Chemistry·Alexander D Mackerell
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Citations

Dec 14, 2011·The Journal of Chemical Physics·Arvid Conrad IhrigDaniel Sebastiani
Mar 5, 2011·The Journal of Physical Chemistry. a·Garold MurdachaewJürg Hutter
Jan 29, 2009·Angewandte Chemie·Hans Martin Senn, Walter Thiel
Dec 20, 2011·Journal of Computational Chemistry·Katharina MeierWilfred F van Gunsteren
Jul 2, 2009·Journal of Computational Chemistry·Villo K Pálfi, András Perczel
Apr 20, 2016·The Journal of Physical Chemistry. B·Fengjiao LiuK N Houk
Apr 25, 2017·Journal of Chemical Theory and Computation·Abir GangulyWalter Thiel
Oct 24, 2009·The Journal of Physical Chemistry. a·Gustavo de M SeabraAdrian E Roitberg
Jan 8, 2013·Journal of Chemical Theory and Computation·Christoph GrebnerBernd Engels
Oct 30, 2020·Journal of Chemical Theory and Computation·Glen R JennessManoj K Shukla
May 10, 2011·Journal of Chemical Theory and Computation·Christoph Schiffmann, Daniel Sebastiani
May 17, 2019·Journal of Chemical Theory and Computation·Hiroshi C Watanabe, Qiang Cui

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