Allosteric Mechanisms of Nonadditive Substituent Contributions to Protein-Ligand Binding.
Sign Up to like & getrecommendations! Published in 2020 at "Biophysical journal"
DOI: 10.1016/j.bpj.2020.07.038
Abstract: Quantifying chemical substituent contributions to ligand-binding free energies is challenging due to nonadditive effects. Protein allostery is a frequent cause of nonadditivity, but the underlying allosteric mechanisms often remain elusive. Here, we propose a general… read more here.
Keywords: ligand binding; contributions protein; mechanisms nonadditive; allosteric mechanisms ... See more keywords
Allosteric Methods and Their Applications: Facilitating the Discovery of Allosteric Drugs and the Investigation of Allosteric Mechanisms.
Sign Up to like & getrecommendations! Published in 2019 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.8b00570
Abstract: Allostery, or allosteric regulation, is the phenomenon in which protein functional activity is altered by the binding of an effector at an allosteric site that is topographically distinct from the orthosteric, active site. As one… read more here.
Keywords: allosteric drugs; allosteric sites; discovery; investigation allosteric ... See more keywords
Allosteric Regulation at the Crossroads of New Technologies: Multiscale Modeling, Networks, and Machine Learning
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Molecular Biosciences"
DOI: 10.3389/fmolb.2020.00136
Abstract: Allosteric regulation is a common mechanism employed by complex biomolecular systems for regulation of activity and adaptability in the cellular environment, serving as an effective molecular tool for cellular communication. As an intrinsic but elusive… read more here.
Keywords: allosteric regulation; machine learning; multiscale modeling; allosteric mechanisms ... See more keywords