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

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 the QwikMD interface, setup, execution, visualization, and analysis are streamlined for all levels of expertise.

• Publication year

  2018

• Venue

  Nature Methods

• Publication date

  2018-03-12

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1038/nmeth.4638PMID 29578535PMCID 6095686
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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