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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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Bibliografske podrobnosti
izdano v:J Phys Chem Lett
Main Authors: Vilseck, Jonah Z., Sohail, Noor, Hayes, Ryan L., Brooks, Charles L.
Format: Artigo
Jezik:Inglês
Izdano: 2019
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC7015761/
https://ncbi.nlm.nih.gov/pubmed/31386370
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.9b02004
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