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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Bibliographic Details
Main Authors:	Melo, Marcelo C. R. (Author) , Bernardi, Rafael C. (Author) , Rudack, Till (Author) , Scheurer, Maximilian (Author) , Riplinger, Christoph (Author) , Phillips, James C. (Author) , Maia, Julio D. C. (Author) , Rocha, Gerd B. (Author) , Ribeiro, João V. (Author) , Stone, John E. (Author) , Neese, Frank (Author) , Schulten, Klaus (Author) , Luthey-Schulten, Zaida (Author)
Format:	Article (Journal)
Language:	English
Published:	26 March 2018
In:	Nature methods Year: 2018, Volume: 15, Issue: 5, Pages: 351-354
ISSN:	1548-7105
DOI:	10.1038/nmeth.4638
Online Access:	Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1038/nmeth.4638 Verlag, lizenzpflichtig, Volltext: https://www.nature.com/articles/nmeth.4638
Author Notes:	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

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Summary:	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.
Item Description:	Gesehen am 26.03.2020
Physical Description:	Online Resource
ISSN:	1548-7105
DOI:	10.1038/nmeth.4638