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Binding Energy Distribution Analysis Method (BEDAM): Hamiltonian replica exchange with torsional flattening for binding mode prediction and binding free energy estimation
Molecular dynamics modeling of complex biological systems is limited by finite simulation time. The simulations are often trapped close to local energy minima separated by high energy barriers. Here, we introduce Hamiltonian replica exchange (H-REMD) with torsional flattening in the Binding Energy D...
Gorde:
| Argitaratua izan da: | J Chem Theory Comput |
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| Egile Nagusiak: | , , , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2016
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| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4862910/ https://ncbi.nlm.nih.gov/pubmed/27070865 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00134 |
| Etiketak: |
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