Binding and Unbinding Pathways of Peptide Substrates on the SARS-CoV-2 3CL Protease
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00946
Abstract: Based on many crystal structures of ligand complexes, much study has been devoted to understanding the molecular recognition of SARS-CoV-2 3C-like protease (3CLpro), a potent drug target for COVID-19. In this research, to extend this… read more here.
Keywords: binding unbinding; protease; pathways peptide; peptide substrates ... See more keywords
Predicting Protein-Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges
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DOI: 10.1021/acs.jcim.3c00151
Abstract: The prediction of drug-target binding and unbinding kinetics that occur on time scales between milliseconds and several hours is a prime challenge for biased molecular dynamics simulation approaches. This Perspective gives a concise summary of… read more here.
Keywords: predicting protein; binding unbinding; unbinding kinetics; current state ... See more keywords
Chromatin stability generated by stochastic binding and unbinding of cross-linkers at looping sites revealed by Markov models
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DOI: 10.1088/1478-3975/abf93a
Abstract: Chromatin loops inside the nucleus can be stable for a very long time, which remains poorly understood. Such a time is crucial for chromatin organization maintenance and stability. We explore here several physical scenarios, where… read more here.
Keywords: binding unbinding; chromatin; cross linkers; time ... See more keywords
Ritonavir and xk263 Binding-Unbinding with HIV-1 Protease: Pathways, Energy and Comparison
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DOI: 10.3390/life12010116
Abstract: Understanding non-covalent biomolecular recognition, which includes drug–protein bound states and their binding/unbinding processes, is of fundamental importance in chemistry, biology, and medicine. Fully revealing the factors that govern the binding/unbinding processes can further assist in… read more here.
Keywords: binding unbinding; hivp; unbinding processes; ligand ... See more keywords