Ab initio Molecular Dynamics of Proteins

详细信息

Abstract: We describe a theoretical approach based on fragment method for quantum mechanical calculation of proteins. In this approach, complete quantum mechanical calculation of protein energies in solvent is carried out by fragment which is then feed into molecular dynamics simulation to study protein dynamics. This approach extends computational study of protein dynamics to the fully quantum mechanical level, beyond tradiationl force field methods. Preliminar study demonstrates that such AIMD study of complete protein system is practical in dynamics study of proteins.