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Computation of host–guest binding free energies with a new quantum mechanics based mining minima algorithm
A new method called QM-VM2 is presented that efficiently combines statistical mechanics with quantum mechanical (QM) energy potentials in order to calculate noncovalent binding free energies of host–guest systems. QM-VM2 efficiently couples the use of semi-empirical QM (SEQM) energies and geometry o...
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| Veröffentlicht in: | J Chem Phys |
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| Hauptverfasser: | , , , , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
AIP Publishing LLC
2021
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7955858/ https://ncbi.nlm.nih.gov/pubmed/33722015 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0040759 |
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