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Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters
Many molecular simulation methods use force fields to help model and simulate molecules and their behavior in various environments. Force fields are sets of functions and parameters used to calculate the potential energy of a chemical system as a function of the atomic coordinates. Despite the wides...
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| Udgivet i: | J Comput Aided Mol Des |
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| Main Authors: | , , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2021
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8162916/ https://ncbi.nlm.nih.gov/pubmed/33506360 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00367-1 |
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