Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

Coarse-grained modeling can be used to explore general theories that are independent of specific chemical detail. In this paper, we present cg_openmm, a Python-based simulation framework for modeling coarse-grained hetero-oligomers and screening them for structural and thermodynamic characteristics...

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Veröffentlicht in:	Journal of chemical theory and computation 2021-10, Vol.17 (10), p.6018-6035
Hauptverfasser:	Walker, Christopher C, Meek, Garrett A, Fobe, Theodore L, Shirts, Michael R
Format:	Artikel
Sprache:	eng
Schlagworte:	Cooperativity Foldamers Folding Free energy Heat capacity Heat exchange Helices MATERIALS SCIENCE Mathematical methods Mathematical models Modelling Molecular dynamics Oligomers Parameter identification Stability Statistical Mechanics Structural analysis Topology
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