摘要
计算化学主要是运用物理和化学基本原理结合计算机技术来解决化学问题。随着计算机技术的发展和计算软件的日益完善,计算化学在生物、药物研发和材料等领域取得了广泛的应用。本文简单综述了计算化学的理论方法及其在生命科学领域的应用,并介绍了高性能计算在生命科学中的应用。
Computational Chemistry focuses on using physical and chemical principles combined with computer techniques to solve chemical problems.With the rapid development of computer science and increasingly improvement of computing software,computational chemistry is expanding its applications to biology,drug design and material sciences.In this paper,we give a brief review of theoretical methods for computational chemistry and their applications in life sciences.In addition,the impact of high performance computing technique on life sciences is highlighted.
出处
《科研信息化技术与应用》
2010年第1期69-75,共7页
E-science Technology & Application
关键词
量子化学
分子力学
分子动力学
生命科学
高性能计算
Quantum chemistry
Molecular mechanics
Molecular dynamics
Life sciences
High performance computing
