Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

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One of the most important biological processes at the molecular level is the formation of protein-ligand complexes. Therefore, determining their structure and underlying key interactions is of paramount relevance and has direct applications in drug development. Because of its low cost relative to it...

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Detalles Bibliográficos
Autores principales: Arcon, J.P., Defelipe, L.A., Modenutti, C.P., López, E.D., Alvarez-Garcia, D., Barril, X., Turjanski, A.G., Martí, M.A.
Formato: JOUR
Materias:
Binding sites
Complexation
Ethanol
Free energy
Ligands
Molecular dynamics
Probes
Proteins
Solvents
Accuracy and precision
Accurate prediction
Binding free energy
Biological process
Molecular dynamics simulations
Protein-binding sites
Protein-ligand complexes
Protein-ligand interactions
Binding energy
ligand
protein
protein binding
solvent
water
chemical phenomena
chemistry
metabolism
molecular docking
molecular dynamics
protein conformation
thermodynamics
Hydrophobic and Hydrophilic Interactions
Molecular Docking Simulation
Molecular Dynamics Simulation
Protein Binding
Protein Conformation
Thermodynamics
Water
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15499596_v57_n4_p846_Arcon
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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