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Optimized Lennard-Jones Parameters for Drug-Like Small Molecules
Meaningful efforts in computer-aided drug design (CADD) need accurate molecular mechanical force fields to quantitatively characterize protein-ligand interactions, ligand hydration free energies and other ligand physical properties. Atomic models of new compounds are commonly generated by analogy fr...
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| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5997559/ https://ncbi.nlm.nih.gov/pubmed/29694035 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00172 |
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