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Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics
We present a method to identify small molecule ligand binding sites and orientations to a given protein crystal structure using GPU-accelerated Hamiltonian replica exchange molecular dynamics simulations. The Hamiltonians used vary from the physical end state of protein interacting with the ligand t...
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| Huvudupphovsmän: | , , , |
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| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2013
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4154199/ https://ncbi.nlm.nih.gov/pubmed/24297454 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-013-9689-8 |
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