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Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing
Molecular mechanics force fields are widely used in computer-aided drug design for the study of drug-like molecules alone or interacting with biological systems. In simulations involving biological macromolecules, the biological part is typically represented by a specialized biomolecular force field...
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| Main Authors: | , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2012
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3528824/ https://ncbi.nlm.nih.gov/pubmed/23146088 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300363c |
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