Kuntal Ghosh1, Da Teng2, Gregory A Voth1

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, United States.

概括

一种新的多尺度反应分子动力学/粗粒度分子力学 (MS-RMD/CG-MM) 方法为模拟复杂系统中的化学反应提供了QM/MM模拟的更快替代方案.