Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 7 of 7 for “"protein-ligand systems"”.
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FTIR studies of environmental effects on carbonmonoxymyoglobin
… was used to study the interaction between the protein myoglobin (Mb), and substrate carbon-monoxide (CO), as a model system of control in protein-ligand systems. IR spectra of the CO molecule bound to Mb have been obtained as a function of intensive variables such as temperature, pressure and …
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FTIR studies of environmental effects on carbonmonoxymyoglobin
… was used to study the interaction between the protein myoglobin (Mb), and substrate carbon-monoxide (CO), as a model system of control in protein-ligand systems. IR spectra of the CO molecule bound to Mb have been obtained as a function of intensive variables such as temperature, pressure and …
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COMPUTATIONAL APPROACHES FOR PROTEIN FOLDING AND LIGAND BINDING: FROM THERMODYNAMICS TO KINETICS
The cellular function of proteins, and their targeting by drug applications, are both governed by biomolecular thermodynamics and kinetics. In order to make meaningful and efficient predictions of these mechanisms, molecular simulations must be able to estimate the binding affinity and rates of …
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Accelerating Computational Chemistry Algorithms: towards Accurate Binding Free Energies
… method towards predicting binding affinities of protein-ligand systems. However, its application is severely limited by the high computational costs of traditional QM methods as well as the slow performance of existing PBE solvers for PBSA calculations. This thesis presents methods and algorithms …
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Accelerating Computational Chemistry Algorithms: towards Accurate Binding Free Energies
… method towards predicting binding affinities of protein-ligand systems. However, its application is severely limited by the high computational costs of traditional QM methods as well as the slow performance of existing PBE solvers for PBSA calculations. This thesis presents methods and algorithms …
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DEVELOPMENT OF A NEW SCREENING AND DETECTION METHOD FOR IDENTIFYING PROTEIN-SMALL MOLECULE INTERACTIONS
… involve the small molecule interacting with proteins serving various functions. In recent years, much effort has been made in the investigation of interactions between small molecules (ligands) and target proteins. In our laboratory, a new technique termed Dynamic Isoelectric focusing …
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A Statistical-Mechanical Model for the Binding of Flexible Ligands to Proteins
… model is presented for the binding of flexible ligands to proteins. The model explicitly accounts for the ability of these chain-like molecules to bind in a large number of configurations (including many in which not all segments are in contact with the protein) and therefore is quite different …