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Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning
[Image: see text] Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polar...
Shranjeno v:
| izdano v: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American
Chemical Society
2016
|
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4864407/ https://ncbi.nlm.nih.gov/pubmed/27057643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00027 |
| Oznake: |
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