NAMD goes quantum: an integrative suite for hybrid simulations.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 29578535.
- Also identified by DOI 10.1038/nmeth.4638 and PMC identifier 6095686.
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Abstract
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.
Medical subject headings
- Computer Simulation
- Models, Biological
- Models, Chemical
- Quantum Theory
- Software