[理学]分子动力学.pptVIP

Introduction to Molecular Dynamics Simulations 分子动力学简介 What is Molecular Dynamics? Molecular dynamics (MD) simulation numerically solves Newtons equations of motion on an atomistic or similar model of a molecular system to obtain information about its time-dependent properties. ? MD simulations have provided detailed information on the fluctuations and conformational changes of proteins and nucleic acids. These methods are now routinely used to investigate the structure, dynamics and thermodynamics of biological molecules and their complexes. They are also used in the determination of?structures from x-ray crystallography and from NMR experiments. Molecular dynamics simulations are very similar to real experiments in many respects. Applications of molecular dynamics Chemical reaction. How molecular combine together. Electronic properties and dynamics. Car-Parrinello method is used to study electronic properties of materials fully including their dynamics. Biomolecules. Drug design is commonly used in the pharmaceutical industry. Surfaces. Simulation plays a big role in understanding phenomena such as surface reconstructions, surface melting. Fracture. Under mechanical action, solids break into two or more pieces. The fracture process can occur in different ways and with different speeds depending of several parameters. Defects. Defects in crystals--crucial for their mechanical properties and therefore of technological interest--remain a favoured topic. Why atomistic MD simulations? MD simulations provide a molecular level picture of structure and dynamics ? property/structure relationships Experiments often do not provide the molecular level information available from simulations. Simulators and experimentalists can have a synergistic (协同) relationship, leading to new insights into materials properties. Computers are much cheaper than big, expensive laboratories, hence simulation can and does save industry significant expense in the formulation of new and n