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

Phys. Rev. Lett. 121 (2018)

Bereau, Rudzinski




Classical molecular dynamics strategies are inherently limited by the molecular-mechanics basis set employed. Here we extend the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to 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. A structural criterion for the surface selection effectively introduces coupling beyond the additivity of the Hamiltonian. We illustrate the method through a systematic coarse-graining of two molecular systems that give rise to notoriously challenging many-body potentials of mean force. Incorporating more surfaces leads systematically towards unimodal distributions within each basin, resulting in structural improvements that also yield kinetic consistency.

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    doi = {10.1103/physrevlett.121.256002},
    url = {},
    year = 2018,
    month = {dec},
    publisher = {American Physical Society ({APS})},
    volume = {121},
    number = {25},
    author = {Tristan Bereau and Joseph F. Rudzinski},
    title = {Accurate Structure-Based Coarse Graining Leads to Consistent Barrier-Crossing Dynamics},
    journal = {Physical Review Letters}
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