Journal ArticleDOI
Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution
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This article is published in Journal of the American Chemical Society.The article was published on 1985-01-01. It has received 353 citations till now. The article focuses on the topics: Chloride & Aqueous solution.read more
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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
TL;DR: In this paper, a combined quantum mechanical and molecular mechanical potential has been developed for the study of reactions in condensed phases, where semi-empirical methods of the MNDO and AM1 type are used, while the molecular mechanics part is treated with the CHARMM force field.
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QM/MM Methods for Biomolecular Systems
Hans Martin Senn,Walter Thiel +1 more
TL;DR: To model large biomolecules the logical approach is to combine the two techniques and to use a QM method for the chemically active region and an MM treatment for the surroundings, enabling the modeling of reactive biomolecular systems at a reasonable computational effort while providing the necessary accuracy.
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Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
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A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethers
TL;DR: In this article, an approach to couple ab initio quantum mechanical geometry optimiuzations with molecular mechanical optimizations is presented, with the added capability to carry out molecular dynamics simulations of the systems to earch for new local minima.
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How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations
TL;DR: A framework for understanding the effects of lowering of the activation free energy and changes in the generalized transmission coefficient on enzyme catalysis is presented, and the contributions of the different factors are identified and quantified by computer simulations.