A Comparison of Kinetostatic and Multibody Dynamics Models for Simulating Protein Structures

摘要: This paper presents an initial comparison of two approaches to energy minimization protein molecules, namely the Molecular Dynamic Simulation and Kineto-Static Compliance Method. Both methods are well established promising contenders seemingly insurmountable task global optimization in molecules potential terrain. The takes form Constrained Multibody Dynamics interconnected rigid bodies, as implemented at Virtual Reality Application Center from Iowa State University. Method is Protofold Computer package developed Mechanical Engineering Department University Connecticut. simulation results both compared through trajectory energy, Root Mean Square Deviation (RMSD) alpha carbons, based on visual observations. preliminary indicate that techniques very effective converging structure a state with significantly less energy. At present, converged solutions for are, however, different each other likely minimum state.Copyright © 2007 by ASME