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, title={Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations}, volume={9}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct400803f}, DOI={10.1021/ct400803f}, number={12}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Bereau, Tristan and Kramer, Christian and Meuwly, Markus}, year={2013}, month=nov, pages={5450–5459} }
