Improved prediction of HIV-1 protease-inhibitor binding energies by molecular dynamics simulations

BACKGROUND: The accurate prediction of enzyme-substrate interaction energies is one of the major challenges in computational biology. This study describes the improvement of protein-ligand binding energy prediction by incorporating protein flexibility through the use of molecular dynamics (MD) simul...

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Detalles Bibliográficos
Autores principales: Jenwitheesuk, Ekachai, Samudrala, Ram
Formato: Texto
Lenguaje:English
Publicado: BioMed Central 2003
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC154089/
https://www.ncbi.nlm.nih.gov/pubmed/12675950
http://dx.doi.org/10.1186/1472-6807-3-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC154089/
https://www.ncbi.nlm.nih.gov/pubmed/12675950
http://dx.doi.org/10.1186/1472-6807-3-2

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