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.
Results
Showing 1 to 10 of 10 for “"Protein-ligand complexes"”.
-
Free energy calculations of protein-ligand complexes with computational molecular dynamics
… Berechnung der freien Bindungsenergien von Protein-Ligand Komplexen ist ein Fachbereich, an dem starkes wissenschaftliches Interesse besteht. Die Präzision solcher Berechnungen der freien Energie für große Systeme, wie z.B. Proteine, mittels Molekulardynamik Simulationen mit atomarer …
-
Multifaceted computational modelling in pharmaceutical research and development
… of phytopharmaceuticals against sclerostin protein followed by an investigation of the stability of the protein-ligand complexes through standard molecular dynamics and funnel meta dynamics. The fourth chapter involves the modelling of adsorption and diffusion of doxorubicin, paclitaxel, …
-
Development of Serial Crystallography Methods for Synchrotrons and X-ray Free-Electron Lasers
X-ray crystallography of proteins is a well-established method to identify atomic level molecular arrangement, however when exposing crystalline proteins to ionising radiation, damage can occur to their overall molecular structure (global damage), while solvated electrons generated by X-rays can …
-
Development and Application of Covalent-Labeling Strategies for the Large-Scale Thermodynamic Analysis of Protein Folding and Ligand Binding
<p>Thermodynamic stability measurements on proteins and protein-ligand complexes can offer insights not only into the fundamental properties of protein folding reactions and protein functions, but also into the development of protein-directed therapeutic agents to combat disease. Conventional …
-
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 …
-
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 …
-
New Tools for Structural Biology and Biophysics: High-Throughput Fluorine Solid-State NMR and Applications to Membrane Proteins
… applied to biomolecular systems such as membrane proteins, it can provide access to information about structure and dynamics in native environments, on targets that are difficult to characterize by other biophysical methods. Membrane proteins in particular are critical for biological function and …
-
Enabling early stage drug discovery targeting high molecular mass penicillin-binding proteins in <i>Yersinia pestis</i>
… for studying selected penicillin-binding proteins (PBPs) in Y. pestis and a general introduction to this family of proteins, the history of β-lactam antibiotics and the organism of interest are given in Chapter one. High molecular mass (HMM) PBPs are well-established targets of β-lactam …
-
Towards more robust and efficient methods for the calculation of Protein-Ligand binding affinities
Biological processes often depend on protein-ligand binding events, so that accurate prediction of protein-ligand binding affinities is of central importance in structural based drug design. Although many techniques exist for calculating protein-ligand binding affinities, ranging from techniques …