NAMD goes quantum: An integrative suite for QM/MM simulations

Applications of hybrid QM/MM methods range from reactions in active sites of small enzymes to multiple sites in large bioenergetic complexes. By combining the widely used molecular dynamics and visualization programs NAMD/VMD with the quantum chemistry packages ORCA, and MOPAC, we provide an integra...

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Foilsithe in:Nat Methods
Main Authors: Melo, Marcelo C. R., Bernardi, Rafael C., Rudack, Till, Scheurer, Maximilian, Riplinger, Christoph, Phillips, James C., Maia, Julio D. C., Rocha, Gerd B., Ribeiro, João V., Stone, John E., Neese, Frank, Schulten, Klaus, Luthey-Schulten, Zaida
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2018
Ábhair:
Article
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC6095686/
https://ncbi.nlm.nih.gov/pubmed/29578535
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/nmeth.4638
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