Development of a perturbative approach for Monte Carlo simulations using a hybrid ab initio QM/MM method
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference33 articles.
1. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
2. Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches
3. Molecular dynamics with combined quantum and empirical potentials: C2H2 adsorption on Si(100)
4. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
5. Computer simulation of biomolecular systems: theoretical and experimental applications;Field,1993
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