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Simulation of the folding equilibrium of α-helical peptides: A comparison of the generalized Born approximation with explicit solvent
We compare simulations using the generalized Born/surface area (GB/SA) implicit solvent model with simulations using explicit solvent (transferable intermolecular potential 3 point, TIP3P) to test the GB/SA algorithm. We use the replica exchange molecular dynamics method to sample the conformational...
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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
National Academy of Sciences
2003
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC283524/ https://ncbi.nlm.nih.gov/pubmed/14617775 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.2232868100 |
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