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dc.contributor.advisorReddy, Govardhan
dc.contributor.authorSingh, Kushal
dc.date.accessioned2024-03-21T10:58:30Z
dc.date.available2024-03-21T10:58:30Z
dc.date.submitted2023
dc.identifier.urihttps://etd.iisc.ac.in/handle/2005/6451
dc.description.abstractMolecular recognition refers to processes through which biological macromolecules interact with each other or other small molecules through noncovalent interactions to form specific complexes. Applying molecular recognition principles can aid in developing new drugs, particularly new antimicrobial drugs. Drug development also requires considering the effects of physicochemical factors ( ionic environment, temperature, pressure, co-solvents, and pH) on biomolecular folding and cognate ligand binding mechanisms. Therefore, a detailed understanding of the target–ligand interactions is central to understanding biology at the molecular level. In this thesis, using molecular dynamics simulations, I will be discussing the molecular mechanisms by which non-coding RNA molecules (riboswitches) sense their cognate ligands. I will also be discussing the role of biomolecular excited states on the ligand binding mechanisms of riboswitches. Furthermore, I will discuss the role of physico-chemical factors, namely pH, on the binding kinetics of a target-ligand complex. Finally, I will discuss how mutations in biomolecules can be used to trigger the same response generated by ligand binding.en_US
dc.language.isoen_USen_US
dc.relation.ispartofseries;ET00460
dc.rightsI grant Indian Institute of Science the right to archive and to make available my thesis or dissertation in whole or in part in all forms of media, now hereafter known. I retain all proprietary rights, such as patent rights. I also retain the right to use in future works (such as articles or books) all or part of this thesis or dissertationen_US
dc.subjectRiboswitchesen_US
dc.subjectProteinsen_US
dc.subjectLigand Bindingen_US
dc.subjectMolecular recognitionen_US
dc.subject.classificationResearch Subject Categories::NATURAL SCIENCES::Chemistry::Inorganic chemistry::Solid state chemistryen_US
dc.titleAn Exploration of Molecular Recognition Mechanisms and Ligand Induced Transitions in Biomoleculesen_US
dc.typeThesisen_US
dc.degree.namePhDen_US
dc.degree.levelDoctoralen_US
dc.degree.grantorIndian Institute of Scienceen_US
dc.degree.disciplineFaculty of Scienceen_US


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