Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations
Deadline for manuscript submissions: closed (7 September 2018) | Viewed by 85720
Interests: multi-scale modeling; combined QM/MM; ion solvation and transport; membrane proteins; enzymatic reactions
Interests: chemical dynamics; catalysis; photochemistry; molecular modeling; computational thermodyanmics; electronic structure theory
Special Issues, Collections and Topics in MDPI journals
Combined quantum-mechanics/molecular-mechanics (QM/MM) is an important component of many methods for in multi-scale modelling and simulations. The algorithms involve partitioning an entire system into a small subsystem of primary interest, which is modeled by an accurate QM level of theory, and the surroundings that interact with it, which are treated by MM force fields for computational efficiency. The surroundings may include the less active part of a large molecule, the solvent, all or part of a protein, or more than one of these—or other possibilities. The integration of QM and MM methods makes it affordable to realistically describe reactions in complex environments. QM/MM has found applications in many research fields such as enzymatic reactions and other catalytic reactions, ion solvation and transport, photochemistry, nanostructured materials, etc.
This Special Issue of Molecules, “Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations,” presents both recent developments and applications in this exciting field.
Prof. Hai Lin
Prof. Dr. Donald G. Truhlar
Manuscript Submission Information
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- embedding theory and calculations
- enzyme catalysis
- heterogeneous catalysis
- molecular mechanics
- multi-scale modeling
- quantum mechanics
- reaction dynamics
- solvation and transport