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

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...

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Veröffentlicht in:	Physical review letters 2018-12, Vol.121 (25), p.256002-256002, Article 256002
Hauptverfasser:	Bereau, Tristan, Rudzinski, Joseph F
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical reactions Granulation Molecular structure Organic chemistry
Online-Zugang:	Volltext
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