Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations
Multipole (MTP) electrostatics provides the means to describe anisotropic interactions in a rigorous and systematic manner. A number of earlier molecular dynamics (MD) implementations have increasingly relied on the use of molecular symmetry to reduce the (possibly large) number of MTP interactions. Here, we present a CHARMM implementation of MTP electrostatics in terms of spherical harmonics. By relying on a systematic set of reference-axis systems tailored to various chemical environments, we obtain an implementation that is both efficient and scalable for (bio)molecular systems. We apply the method to a series of halogenated compounds to show (i) energy conservation; (ii) improvements in reproducing thermodynamic properties compared to standard point-charge (PC) models; (iii) performance of the code; and (iv) better stabilization of a brominated ligand in a target protein, compared to a PC force field. The implementation provides interesting perspectives toward a dual PC/MTP resolution, à la QM/MM.
A CHARMM implementation of MTP electrostatics in terms of spherical harmonics is presented, relying on a systematic set of reference-axis systems tailored to various chemical environments, to obtain an implementation that is both efficient and scalable for (bio)molecular systems.
@article{Bereau_2013,
doi = {10.1021/ct400803f},
url = {https://doi.org/10.1021%2Fct400803f},
year = 2013,
month = {nov},
publisher = {American Chemical Society ({ACS})},
volume = {9},
number = {12},
pages = {5450--5459},
author = {Tristan Bereau and Christian Kramer and Markus Meuwly},
title = {Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations},
journal = {Journal of Chemical Theory and Computation}
}