New developments in applying quantum mechanics to proteins.

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

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

Afiliación

Gogonea V; Department of Chemistry, 152 Davey Laboratory, The Pennsylvania State University, University Park, PA 16802, USA.

Curr Opin Struct Biol ; 11(2): 217-23, 2001 Apr.

Article en En | MEDLINE | ID: mdl-11297931

RESUMEN

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.

Asunto(s)

Modelos Moleculares; Proteínas/química; Teoría Cuántica; Algoritmos; Simulación por Computador; Mecánica

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Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Teoría Cuántica / Proteínas / Modelos Moleculares Idioma: En Revista: Curr Opin Struct Biol Asunto de la revista: BIOLOGIA MOLECULAR Año: 2001 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Reino Unido

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