Llwytho...
Free Energies and Entropies of Binding Sites Identified by MixMD Cosolvent Simulations
In our recent efforts to map protein surfaces using mixed-solvent molecular dynamics (MixMD),(1) we were able to successfully capture active sites and allosteric sites within the top-four most occupied hotspots. In this study, we describe our approach for estimating the thermodynamic profile of the...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | J Chem Inf Model |
|---|---|
| Prif Awduron: | , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2019
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6549510/ https://ncbi.nlm.nih.gov/pubmed/31017411 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00925 |
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