期刊
RESONANCE-JOURNAL OF SCIENCE EDUCATION
卷 19, 期 4, 页码 347-367出版社
INDIAN ACAD SCIENCES
DOI: 10.1007/s12045-014-0040-z
关键词
Quantum Chemistry; molecular mechanics; force fields; QM/MM hybrid method; systems biology; molecular simulations; time-and length-scales; conformational population; multi-scalemodelling; Inter-disciplinary approach
The Nobel Prize in Chemistry, 2013 has been awarded to Martin Karplus, Michael Levitt and Arieh Warshel for their studies on development of multi-scale models for complex chemical systems. This article introduces the readers to the theoreticalmethods developed for the study of complex chemical and biological systems and connects the works of the awardees to this vast area of research. The development of quantum chemistry (QC or QM) to study molecules at electronic level is briefly mentioned. The growth of methods based on classical physics to study large systems at the molecular level (MM) is discussed. The origin of hybridQM/MM techniques to perform multi-scale modelling is then presented. Further, the parallel development of molecular simulations, which connects the macroscopic and the microscopic world elucidating the dynamical properties of molecules, is introduced. Finally, the impact of theoretical chemistry on the advancement of our understanding of complex chemical and biological systems is highlighted.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据