Solvents to fragments to drugs: MD applications in drug design

Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents (MDmix) and with small ligands, to the classic SBDD problems: Binding mode and bi...

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Detalles Bibliográficos
Autores principales: Defelipe, L.A., Arcon, J.P., Modenutti, C.P., Marti, M.A., Turjanski, A.G., Barril, X.
Formato: JOUR
Materias:
Cosolvent molecular dynamics
Docking
Drug design
Fragment screening
Molecular dynamics
ligand
protein
solvent
chemistry
drug design
drug development
metabolism
molecular dynamics
Drug Design
Drug Discovery
Ligands
Molecular Dynamics Simulation
Proteins
Solvents
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_14203049_v23_n12_p_Defelipe
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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