[HTML][HTML] Increased throughput in methods for simulating protein ligand binding and unbinding
SR Zia, A Coricello, G Bottegoni - Current Opinion in Structural Biology, 2024 - Elsevier
By incorporating full flexibility and enabling the quantification of crucial parameters such as
binding free energies and residence times, methods for investigating protein-ligand binding …
binding free energies and residence times, methods for investigating protein-ligand binding …
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
F Galvani, D Pala, A Cuzzolin, L Scalvini… - Journal of Chemical …, 2023 - ACS Publications
The residence time (RT), the time for which a drug remains bound to its biological target, is a
critical parameter for drug design. The prediction of this key kinetic property has been …
critical parameter for drug design. The prediction of this key kinetic property has been …
Computational Workflow for Refining AlphaFold Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved …
M Stampelou, G Ladds… - The Journal of Physical …, 2024 - ACS Publications
A structure-based drug design pipeline that considers both thermodynamic and kinetic
binding data of ligands against a receptor will enable the computational design of improved …
binding data of ligands against a receptor will enable the computational design of improved …
A Computational Workflow for Refining AF2 Models in Drug Design Using Kinetic and Thermodynamic Binding Calculations: A Case Study for the Unresolved Inactive …
A Kolocouris, M Stampelou, G Ladds - 2023 - chemrxiv.org
A drug design pipeline that considers both thermodynamic and kinetic binding data of
ligands against a receptor will enable the computational design of improved drug molecules …
ligands against a receptor will enable the computational design of improved drug molecules …
[HTML][HTML] Intézeti szeminárium
AK Eckhardt - chemistry.elte.hu
A Kémiai Intézet szemináriumsorozatán szakmailag világszinten elismert vendégeink
színvonalas előadásait hallgathatják az érdeklődők, javarészt angol nyelven. A sorozat …
színvonalas előadásait hallgathatják az érdeklődők, javarészt angol nyelven. A sorozat …