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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...
Shranjeno v:
| izdano v: | Proc Natl Acad Sci U S A |
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| Main Authors: | , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
National Academy of Sciences
2003
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC283524/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/14617775/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.2232868100 |
| Oznake: |
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