Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
Article Abstract:
A procedure is described for combining the levels smoothly and efficiently in such systems in which atoms or groups of atoms move between the high-level and low-level zones. The new adaptive partitioning (AP) method is extended to systems with multiple high-level zones to allow the study of ions and counterions in solution using the multilevel approach.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
Mechanochemical coupling in myosin: a theoretical analysis with molecular dynamics and combined QM/MM reaction path calculations
Article Abstract:
The QM/MM interaction path analysis indicates that reasonable dynamics much nearer to experimental computations can be acquired with inclusion of protein environment. The results have comprehensive inferences to other molecular devices that include ATP hydrolysis.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Importance of van der Waals interactions in QM/MM simulations. Phenomenological models for the generic van der Waals equation of state and critical parameters
- Abstracts: A theoretical investigation of the interactions between water molecules and ionic liquids. Spintronic transport through polyphenoxyl radical molecules
- Abstracts: Optimal separation sequence for three-component mixtures. A fluctuation theory analysis of the salting-out effect