engleski

The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems

The ubiquitous difficulty facing researchers interested in studying the mechanism of chemical reactions in large systems is that the computational expense of techniques that are satisfactorily accurate is too large to apply to macromolecular systems. Of the many suggestions put forward to address this difficulty, one of the simplest yet most general is the integrated molecular orbital approach. This technique employs a relatively simple additivity approximation in order to couple a more accurate method (for chemical effects) to a less accurate one (for steric and electrostatic effects). The present contribution will outline the basis for the integrated molecular orbital approach and demonstrate, by example, its applicability in studying large molecular systems. Particular emphasis will be placed upon characterizing the effect of the protein environment in enzyme-catalyzed reactions.

Integrated Molecular Orbital Method; QM/MM

nije evidentirano