Overcoming Challenging Substituent Perturbations with Multisite λ‑Dynamics: A Case Study Targeting β‑Secretase 1

Alchemical free energy calculations have made a dramatic impact upon the field of structure-based drug design by allowing functional group modifications to be explored computationally prior to experimental synthesis and assay evaluation, thereby informing and directing synthetic strategies. In furth...

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Veröffentlicht in:	The journal of physical chemistry letters 2019-09, Vol.10 (17), p.4875-4880
Hauptverfasser:	Vilseck, Jonah Z, Sohail, Noor, Hayes, Ryan L
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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