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Biomolecular free energy profiles by a shooting/umbrella sampling protocol, “BOLAS”
We develop an efficient technique for computing free energies corresponding to conformational transitions in complex systems by combining a Monte Carlo ensemble of trajectories generated by the shooting algorithm with umbrella sampling. Motivated by the transition path sampling method, our scheme “B...
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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2004
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2811053/ https://ncbi.nlm.nih.gov/pubmed/15260799 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.1766014 |
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