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A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein
A force balanced generalized molecular fractionation with conjugate caps (FB-GMFCC) method is proposed for ab initio molecular dynamic simulation of proteins. In this approach, the energy of the protein is computed by a linear combination of the QM energies of individual residues and molecular fragm...
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| Publicado en: | Front Chem |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Frontiers Media S.A.
2018
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5989690/ https://ncbi.nlm.nih.gov/pubmed/29900167 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2018.00189 |
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