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QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential
The use of advanced polarizable potentials in quantum mechanical/molecular mechanical (QM/MM) simulations has been shown to improve the overall accuracy of the calculation. We have developed a density-based potential called the Gaussian electrostatic model (GEM), which has been shown to provide very...
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| Udgivet i: | J Phys Chem Lett |
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| Main Authors: | , , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2018
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6069983/ https://ncbi.nlm.nih.gov/pubmed/29775314 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.8b01412 |
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