Force distribution analysis of mechanochemically reactive dimethylcyclobutene

• Main Authors: Li, Wenjin, Edwards, Scott A., Lu, Lanyuan, Kubar, Tomas, Patil, Sandeep P., Grubmüller, Helmut, Groenhof, Gerrit, Gräter, Frauke
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2014
• Subjects: DRNTU::Science::Biological sciences::Biophysics
• Online Access: https://hdl.handle.net/10356/100878; http://hdl.handle.net/10220/19004
• Institution: Nanyang Technological University

Internal molecular forces can guide chemical reactions, yet are not straightforwardly accessible within a quantum mechanical description of the reacting molecules. Here, we present a force-matching force distribution analysis (FM-FDA) to analyze internal forces in molecules. We simulated the ring op...