New developments in applying quantum mechanics to proteins.

V Gogonea; D Suárez; A van der Vaart; K M Merz

doi:10.1016/s0959-440x(00)00193-7

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PubMed · 11297931

New developments in applying quantum mechanics to proteins.

V Gogonea·D Suárez·A van der Vaart·K M Merz

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Abstract

Algorithmic improvements of quantum mechanical methodologies have increased our ability to study the electronic structure of fragments of a biomolecule (e.g. an enzyme active site) or entire biomolecules. Three main strategies have emerged as ways in which quantum mechanics can be applied to biomolecules. The supermolecule approach continues to be utilized, but it is slowly being replaced by the so-called coupled quantum mechanical/molecular mechanical methodologies. An exciting new direction is the continued development and application of linear-scaling quantum mechanical approaches to biomolecular systems.

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Algorithms Computer Simulation Mechanics Models, Molecular Proteins Quantum Theory Journal Article Research Support, U.S. Gov't, P.H.S.Review

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V Gogonea, D Suárez, A van der Vaart, K M Merz. 2001. New developments in applying quantum mechanics to proteins.. https://doi.org/10.1016/s0959-440x(00)00193-7

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