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Soft Versus Hard Metastable Conformations in Molecular Simulations (2011)

Fackeldey, Konstantin ; Röblitz, Susanna ; Scharkoi, Olga ; [et al.]

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Publication Date: 2023-11-03

Description: Particle methods have become indispensible in conformation dynamics to compute transition rates in protein folding, binding processes and molecular design, to mention a few. Conformation dynamics requires at a decomposition of a molecule's position space into metastable conformations. In this paper, we show how this decomposition can be obtained via the design of either ``soft'' or ``hard'' molecular conformations. We show, that the soft approach results in a larger metastabilitiy of the decomposition and is thus more advantegous. This is illustrated by a simulation of Alanine Dipeptide.

Language: English

Type: reportzib , doc-type:preprint

Format: application/pdf

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