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A fast, open source implementation of adaptive biasing potentials uncovers a ligand design strategy for the chromatin regulator BRD4
In this communication we introduce an efficient implementation of adaptive biasing that greatly improves the speed of free energy computation in molecular dynamics simulations. We investigated the use of accelerated simulations to inform on compound design using a recently reported and clinically re...
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| Publicado no: | J Chem Phys |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5074994/ https://ncbi.nlm.nih.gov/pubmed/27782467 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4964776 |
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