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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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| Udgivet i: | J Phys Chem Lett |
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| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2019
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| Fag: | |
| Online adgang: | 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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