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Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches
[Image: see text] Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American
Chemical Society
2014
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| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3985464/ https://ncbi.nlm.nih.gov/pubmed/24803867 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct401111c |
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