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A Fast Pairwise Approximation of Solvent Accessible Surface Area for Implicit Solvent Simulations of Proteins on CPUs and GPUs
We propose a pairwise and readily parallelizable SASA-based nonpolar solvation approach for protein simulations, inspired by our previous pairwise GB polar solvation model development. In this work, we developed a novel function to estimate the atomic and molecular SASAs of proteins, which results i...
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| Published in: | J Chem Theory Comput |
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| Main Authors: | , |
| Format: | Artigo |
| Language: | Inglês |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6600810/ https://ncbi.nlm.nih.gov/pubmed/30303377 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00413 |
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