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Restrained electrostatic potential atomic partial charges for condensed-phase simulations of carbohydrates
Charges derived from fitting a classical Coulomb model to quantum mechanical molecular electrostatic potentials (so called ESP-charges) are frequently used in simulations of macromolecules. Simulational methods that use ESP-charges generally reproduce the geometries of hydrogen bonded complexes, des...
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| 主要な著者: | , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2000
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4191892/ https://ncbi.nlm.nih.gov/pubmed/25309012 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/S0166-1280(00)00487-5 |
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