Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics

Phys. Rev. Lett. 121 (2018)
Author

Bereau, Rudzinski

Published

2018-12-21

Doi



Structure-based coarse graining of molecular systems offers a systematic route to reproduce the many-body potential of mean force. Unfortunately, common strategies are inherently limited by the molecular mechanics force field employed. Here, we extend the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately sample the conformational ensemble of a classical system in equilibrium. In analogy to describing different electronic configurations, a surface-hopping scheme couples distinct conformational basins beyond the additivity of the Hamiltonian. The incorporation of more surfaces leads systematically toward improved cross-correlations. The resulting models naturally achieve consistent long-time dynamics for systems governed by barrier-crossing events.

from Orcid & CrossRef

The concept of multisurface dynamics is extended to accurately sample the conformational ensemble of a classical system in equilibrium, and a surface-hopping scheme is proposed that couples distinct conformational basins beyond the additivity of the Hamiltonian.

from Semantic Scholar
 @article{Bereau_2018, title={Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics}, volume={121}, ISSN={1079-7114}, url={http://dx.doi.org/10.1103/physrevlett.121.256002}, DOI={10.1103/physrevlett.121.256002}, number={25}, journal={Physical Review Letters}, publisher={American Physical Society (APS)}, author={Bereau, Tristan and Rudzinski, Joseph F.}, year={2018}, month=dec }
from doi2bib
Webpage PDF

from Unpaywall