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A quantum mechanical computational method for modeling electrostatic and solvation effects of protein
An efficient computational approach for modeling protein electrostatic is developed according to static point-charge model distributions based on the linear-scaling EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) quantum mechanical (QM) method. In this a...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5882933/ https://www.ncbi.nlm.nih.gov/pubmed/29615707 http://dx.doi.org/10.1038/s41598-018-23783-8 |