期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

多尺度模拟:2013年诺贝尔化学奖解读 被引量：1

原文传递
导出
摘要 随着计算机技术的迅速发展，理论模拟已经成为科学研究中一个重要的手段．继1998年诺贝尔化学奖授予2名理论化学家后，2013年的诺贝尔化学奖又授予3名美国理论化学家：马丁·卡普拉斯（Matin Karplus）、迈克尔·莱维特（Michael Levitt）和亚利耶·瓦谢尔（Arieh Warshel）。
作者 张岩 韩克利
机构地区 中国科学院大连化学物理研究所
出处 《科学通报》 EI CAS CSCD 北大核心 2013年第34期3485-3486,共2页 Chinese Science Bulletin
关键词 诺贝尔化学奖 多尺度模拟 解读 计算机技术 科学研究 理论模拟 化学家 迈克尔
分类号 O6-1 [理学—化学]
  • 相关文献

参考文献8

  • 1Warshel A, Levitt M. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. J Mol Biol, 1976, 103:227-249.
  • 2Field M J, Bash P A, Karplus M. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simula- tions. J Comput Chem, 1990, 11:700-733.
  • 3Lin H, Truhlar D G. QM/MM: What have we learned, where are we, and where do we go from here? Theor Chem Acc, 2007, 117: 185-199.
  • 4Senn H M, Thiel W. QM/MM methods for biological systems. In: Reiher M, ed. Topics in Current Chemistry. Berlin: Springer-Verlag Berlin, 2007. 268:173-290.
  • 5Singh U C, Kollman P A. A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3C1 + C1 exchange reaction and gas phase protonation of polyethers. J Comput Chem, 1986, 7:718-30.
  • 6Gao J L. Hybrid quantum mechanical/molecular mechanical simulations: An alternative avenue to solvent effects in organic chemistry. Acc Chem Res, 1996, 29:298-305.
  • 7Maseras F, Morokuma K. IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states. J Comput Chem, 1995, 16:1170-1179.
  • 8Svensson M, Humbel S, Froese R D J, et al. ONIOM: A multilayered integrated MO + MM method for geometry optimizations and single point energy predictions. A test for Diels-Alder reactions and Pt(P(t-Bu)3)2 +H2 oxidative addition. J Phys Chem, 1996, 100:19357- 19363.

同被引文献13

  • 1刘伟,丁祖泉,王海芸.蛋白质结构与功能研究中的分子模拟技术[J].上海生物医学工程,2006,27(1):20-25. 被引量：6
  • 2李兰芬,南洁,苏晓东.蛋白质晶体学技术的发展与展望[J].生物物理学报,2007,23(4):246-255. 被引量：6
  • 3ROSE P W, PRLIC A, BI C, et al. The rcsb protein data bank:Views of structural biology for basic and applied research and education[J]. Nucleic acids research,2014,43 (Database issue) :345 -356.
  • 4XU N,TOCHIO N,WANG J,et al. The Cl13D Mutation in Human Pinl Causes Allosteric Structural Changes in the Phos- phate Binding Pocket of the PPIase Domain through the Tug of War in the Dual -Histidine Motif[J]. Biochemistry,2014, 53(34) :5 568 -5 578.
  • 5PHILLIPS J C,BRAUN R,WANG W,et al. Scalable molecular dynamics with NAMD[ J]. Journal of Computational Chem- istry,2005,26(16) :1 781 - 1 802.
  • 6RYCKAERT J P, CICOTTI G,BERENDSEN H J C. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n - alkanes [ J ]. Journal of Computational Physics, 1977,23 ( 3 ) : 327 - 341.
  • 7DARDEN T, YORK D, PEDERSEN L, et al. Particle mesh Ewald:An nlog (n)method for Ewald sums in large systems [ J ]. Journal of Chemical Physics, 1993,98 ( 12 ) : 10 089 - 10 092.
  • 8WAN H, HU J P, TIAN X H, et al. Molecular dynamics simulations of wild type and mutants of human complement receptor 2 complexed with C3d[ J]. Physical Chemistry Chemical Physics,2012,15 (4) :1 241 -1 251.
  • 9VAN DER SPOEL D, LINDAHL2 E, HESS3 B, et al. GROMACS : Fast, flexible, and free [ J ]. Journal of Computational Chemistry,2005,26(16) :1 701 - 1 718.
  • 10ERMAN B. The Gaussian network model: Precise prediction of residue fluctuations and application to binding problems [ J]. Biophysical Journal,2006,91 (10) :3 589 - 3 599.

引证文献1

科学通报
2013年 第34期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部