How to Sample Dozens of Substitutions per Site with λ Dynamics

Alchemical free energy methods are useful in computer-aided drug design and computational protein design because they provide rigorous statistical mechanics-based estimates of free energy differences from molecular dynamics simulations. λ dynamics is a free energy method with the ability to characte...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-07, Vol.20 (14), p.6098-6110
Hauptverfasser:	Hayes, Ryan L., Cervantes, Luis F., Abad Santos, Justin Cruz, Samadi, Amirmasoud, Vilseck, Jonah Z., Brooks, Charles L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Drug Design Molecular Dynamics Simulation Molecular Mechanics Proteins - chemistry Thermodynamics
Online-Zugang:	Volltext
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