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.

Science & research, Research, Quantum theory, Quantum mechanics, Electron configuration, Potential energy, Report

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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.

Analysis, Proteins, Molecular structure, Chemical properties

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