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Fragment pose prediction using non-equilibrium candidate Monte Carlo and molecular dynamics simulations
Part of early stage drug discovery involves determining how molecules may bind to the target protein. Through understanding where and how molecules bind, chemists can begin to build ideas on how to design improvements to increase binding affinities. In this retrospective study, we compare how comput...
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| Udgivet i: | J Chem Theory Comput |
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| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2020
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7325745/ https://ncbi.nlm.nih.gov/pubmed/32167763 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01096 |
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