期刊
PHYSICAL REVIEW LETTERS
卷 121, 期 25, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.121.256002
关键词
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资金
- Collaborative Research Center of the Deutsche Forschungsgemeinschaft [TRR 146]
- Alexander von Humboldt foundation
- Emmy Noether program
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.
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