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Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters and in the results of solvation energy calculations using th...
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| Udgivet i: | J Chem Theory Comput |
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| Main Authors: | , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2018
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6906122/ https://ncbi.nlm.nih.gov/pubmed/29293342 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00905 |
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