New developments in applying quantum mechanics to proteins.
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.
Gogonea
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Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, PA 16802, USA.
Suárez
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van der Vaart
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Merz
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D000465:Algorithms; D003198:Computer Simulation; D019563:Mechanics; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory
D011506:Proteins