The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes.
Drug Discov Today
; 20(6): 686-702, 2015 Jun.
Article
em En
| MEDLINE
| ID: mdl-25615716
ABSTRACT
Among all tools available to design new drugs, molecular dynamics (MD) simulations have become an essential technique. Initially developed to investigate molecular models with a limited number of atoms, computers now enable investigations of large macromolecular systems with a simulation time reaching the microsecond range. The reviewed articles cover four years of research to give an overview on the actual impact of MD on the current medicinal chemistry landscape with a particular emphasis on studies of ligand-protein interactions. With a special focus on studies combining computational approaches with data gained from other techniques, this review shows how deeply embedded MD simulations are in drug design strategies and articulates what the future of this technique could be.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Preparações Farmacêuticas
/
Desenho de Fármacos
/
Proteínas
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Simulação de Dinâmica Molecular
/
Simulação de Acoplamento Molecular
Limite:
Animals
/
Humans
Idioma:
En
Revista:
Drug Discov Today
Assunto da revista:
FARMACOLOGIA
/
TERAPIA POR MEDICAMENTOS
Ano de publicação:
2015
Tipo de documento:
Article
País de publicação:
ENGLAND
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ESCOCIA
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GB
/
GREAT BRITAIN
/
INGLATERRA
/
REINO UNIDO
/
SCOTLAND
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UK
/
UNITED KINGDOM