| Structural biology lies at the heart of many current efforts in drug discovery and drug development. Indeed, it is through structural biology efforts spanning the past 40 years scientists have learned a great deal about the mode of action and molecular behavior of many important protein drugs and drug targets. However, the size and complexity of protein structures, along with the intractable behavior of many enzymes and proteins still makes their structure determination and structure characterization difficult. In this thesis I will describe several computational tools that I have developed that could have a significant impact on the characterization, comparison or prediction of protein structures and protein dynamics. These tools include a new approach for rapid 3D protein structure prediction that employs a computational method called distance geometry; a robust, rapid and highly general approach for 3D structure comparison; and finally, a web-based tool that can be used to rapidly predict, compare and display the molecular motions and movements of proteins. (Abstract shortened by UMI.)... |
