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Solvation Free Energy Calculations with Quantum Mechanics / Molecular Mechanics and Machine Learning Models
For exploration of chemical and biological systems, the combined quantum mechanics and molecular mechanics (QM/MM) and machine learning (ML) models have been developed recently to achieve high accuracy and efficiency for molecular dynamics (MD) simulations. Despite its success on reaction free energ...
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| Gepubliceerd in: | J Phys Chem B |
|---|---|
| Hoofdauteurs: | , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
2019
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6448400/ https://ncbi.nlm.nih.gov/pubmed/30557020 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.8b11905 |
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