Qualitative Estimation of Protein–Ligand Complex Stability through Thermal Titration Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.2c00995
Abstract: The prediction of ligand efficacy has long been linked to thermodynamic properties such as the equilibrium dissociation constant, which considers both the association and the dissociation rates of a defined protein–ligand complex. In the last… read more here.
Keywords: thermal titration; ligand complex; molecular dynamics; ligand ... See more keywords
Thermal Titration Molecular Dynamics (TTMD): Not Your Usual Post-Docking Refinement
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24043596
Abstract: Molecular docking is one of the most widely used computational approaches in the field of rational drug design, thanks to its favorable balance between the rapidity of execution and the accuracy of provided results. Although… read more here.
Keywords: thermal titration; dynamics ttmd; post docking; molecular dynamics ... See more keywords