Tackling Hysteresis in Conformational Sampling: How to Be Forgetful with MEMENTO

The structure of proteins has long been recognized to hold the key to understanding and engineering their function, and rapid advances in structural biology and protein structure prediction are now supplying researchers with an ever-increasing wealth of structural information. Most of the time, howe...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-06, Vol.19 (12), p.3705-3720
Hauptverfasser:	Lichtinger, Simon M., Biggin, Philip C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adenylate Kinase Alanine Biology Biomolecular Systems Entropy Free energy Hysteresis Interpolation Kinases Leucine Modelling Molecular dynamics Molecular Dynamics Simulation Morphing Protein Conformation Proteins Proteins - chemistry Sampling Topology
Online-Zugang:	Volltext
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