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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...
Shranjeno v:
| izdano v: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2019
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| 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 |
| Oznake: |
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