printlogo
http://www.ethz.ch/index_EN
Nanoscale Simulations
 
print
  

QM/MM simulations

QM/MM simulationsare a natural way to treat large systems were one part is of particular interest, for example the active site of a protein (Fig. 1). This multiscale technique combines classical force fields, accurately describing the largest part of the system, with a QM model of the active site. In this way, chemical processes (enzymatic catalysis) or hard to parametrize active sites, can be described, respecting the complexity and environment of large biological systems.[7] The challenge I addressed[8] is to interface both regions in an accurate and consistent way. In particular, electronic polarization by the environment, proper termination of the valence, and efficient longe range coupling have all been taken into account.[8,7,15,10] Implemented in CPMD, this code is still actively used to study enzymatic catalysis or complex active sites [13, 12, 32, 26], and has been enhanced, for example, to perform spectroscopy in solution.[14]

 

Wichtiger Hinweis:
Diese Website wird in älteren Versionen von Netscape ohne graphische Elemente dargestellt. Die Funktionalität der Website ist aber trotzdem gewährleistet. Wenn Sie diese Website regelmässig benutzen, empfehlen wir Ihnen, auf Ihrem Computer einen aktuellen Browser zu installieren. Weitere Informationen finden Sie auf
folgender Seite.

Important Note:
The content in this site is accessible to any browser or Internet device, however, some graphics will display correctly only in the newer versions of Netscape. To get the most out of our site we suggest you upgrade to a newer browser.
More information

© 2017 ETH Zurich | Disclaimer | 7 November 2011
top