NAMD goes quantum: an integrative suite for hybrid simulations.
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ABSTRACT:
SUBMITTER: Melo MCR
PROVIDER: S-EPMC6095686 | biostudies-literature | 2018 May
REPOSITORIES: biostudies-literature
Publications
NAMD goes quantum: an integrative suite for hybrid simulations.
Melo Marcelo C R MCR Bernardi Rafael C RC Rudack Till T Scheurer Maximilian M Riplinger Christoph C Phillips James C JC Maia Julio D C JDC Rocha Gerd B GB Ribeiro João V JV Stone John E JE Neese Frank F Schulten Klaus K Luthey-Schulten Zaida Z
Nature methods 20180326 5
Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can be applied to studies of reaction mechanisms in locations ranging from active sites of small enzymes to multiple sites in large bioenergetic complexes. By combining the widely used molecular dynamics and visualization programs NAMD and VMD with the quantum chemistry packages ORCA and MOPAC, we created an integrated, comprehensive, customizable, and easy-to-use suite (http://www.ks.uiuc.edu/Research/qmmm). Through ...[more]
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