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NAMD goes quantum: an integrative suite for hybrid simulations

The integration of quantum chemistry and molecular dynamics programs coupled with a graphical user interface provides a streamlined tool for powerful simulations of biomolecular reaction mechanisms.

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Hauptverfasser: Melo, Marcelo C. R. (VerfasserIn) , Bernardi, Rafael C. (VerfasserIn) , Rudack, Till (VerfasserIn) , Scheurer, Maximilian (VerfasserIn) , Riplinger, Christoph (VerfasserIn) , Phillips, James C. (VerfasserIn) , Maia, Julio D. C. (VerfasserIn) , Rocha, Gerd B. (VerfasserIn) , Ribeiro, João V. (VerfasserIn) , Stone, John E. (VerfasserIn) , Neese, Frank (VerfasserIn) , Schulten, Klaus (VerfasserIn) , Luthey-Schulten, Zaida (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 26 March 2018
In: Nature methods
Year: 2018, Jahrgang: 15, Heft: 5, Pages: 351-354
ISSN:1548-7105
DOI:10.1038/nmeth.4638
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1038/nmeth.4638
Verlag, lizenzpflichtig, Volltext: https://www.nature.com/articles/nmeth.4638
Volltext
Verfasserangaben:Marcelo C.R. Melo, Rafael C. Bernardi, Till Rudack, Maximilian Scheurer, Christoph Riplinger, James C. Phillips, Julio D.C. Maia, Gerd B. Rocha, João V. Ribeiro, John E. Stone, Frank Neese, Klaus Schulten, Zaida Luthey-Schulten

MARC

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