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SUMMARY:Quantum Chemical Topology: constructing a novel force field
  with malleable atoms - Prof. Paul Popelier\, University of Manchester
DTSTART:20120606T131500Z
DTEND:20120606T141500Z
UID:TALK37074@talks.cam.ac.uk
CONTACT:Robert Best
DESCRIPTION:Quantum  Chemical  Topology  (QCT) [1]  is  a  method [2
 ] that  partitions  the  electron  density  into  so‐called topol
 ogical  atoms\,  using  the  insights  of  dynamical systems.  As 
  an  example\,  the  figure at top right shows how glycine is  partit
 ioned into topological atoms. There are no gaps between these atoms and
  they do not  overlap.  Each atom is a box with a particular shap
 e and a finite volume. If the coordinates change then the shapes of t
 he atoms change  too\, as well as their multipole  moments. This  com
 plex  relationship  is captured by machine learning. Topological atoms 
 can be regarded as macroscopic objects\, malleable yet open systems.   
   \n\nIn this talk I will explore how these ideas can be used toe
 nhance the  realism of the electrostatic energy a protein force field [
 3]\, including polarisation and charge transfer.\n\n[1] (a) Popelier\, P.
 L.A.\; Bremond\,E.A.G. Int.J.Quant.Chem. 2009\, 109\, 2542.\n(b) Popelier\
 , P.L. A.\;  Aicken\, F.	M. Chem. Phys. Chem. 2003\,4\,	824.	(c) Popelier\
 , P. L. A. Quantum Chemical Topology: on Bonds and Potentials\;	 Springer:
 	Heidelberg\, Germany\, 2005.\n\n[2] (a) Bader\, R. F. W. Atoms in Molecul
 es. A Quantum Theor. \; Oxford Univ. Press\, 1990.	 \n(b) Popelier\, P. At
 oms in Molecules. An Introduction\; Pearson Education: London\, 2000.\n\n[
 3] Mills\, M. J.L.\; Popelier\,	P. L. A.Theor.Chem.Acc. 2012\, 131\,	1137.
  
LOCATION:Department of Chemistry\, Cambridge\, Pfizer lecture theatre
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