Ligand-binding using Robotic Motion Planning
نویسندگان
چکیده
منابع مشابه
Using Motion Planning to Study Ligand Binding
In the drug discovery process, pharmaceutical companies screen many candidates for the most promising. Drug screening is costly, but by carrying out a part of it computationally or virtually, the cost can be reduced. An effective drug molecule acts as a ligand that binds to the active site of a protein to form a protein-ligand complex. The binding configurations of the protein and ligand may be...
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Most computational models of protein-ligand interactions consider only the energetics of the final bound state of the complex and do not examine the dynamics of the ligand as it enters the binding site. We have developed a novel technique for studying the dynamics of protein-ligand interactions based on motion planning algorithms from the field of robotics. Our algorithm uses electrostatic and ...
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The problems of protein folding and ligand docking have been explored largely using molecular dynamics or Monte Carlo methods. These methods are very compute intensive because they often explore a much wider range of energies, conformations and time than necessary. In addition, Monte Carlo methods often get trapped in local minima. We initially showed that robotic motion planning permitted one ...
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In this paper, we present a framework for studying ligand binding which is based on techniques recently developed in the robotics motion planning community. We are interested in locating binding sites on the protein for a ligand molecule. Our work investigates the performance of a fully automated motion planner, as well as the effects of supplementary user input collected using a haptic device....
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تاریخ انتشار 1973