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SUMMARY:Quantum fluctuations in hydrogen bond networks: from atmospheric s
 cience to enzyme catalysis. - Professor Thomas Markland (Stanford Universi
 ty)
DTSTART:20131126T141500Z
DTEND:20131126T151500Z
UID:TALK47615@talks.cam.ac.uk
CONTACT:Aron Cohen
DESCRIPTION:Over the past decades molecular simulation has become an incre
 asingly important tool in predicting and interpreting chemical processes. 
 Inherent in these simulations is the assumption that the nuclei behave cla
 ssically. However\, for processes involving light particles such as hydrog
 en the quantum mechanical nature of the particles can dramatically alter t
 heir structure and dynamics. In this talk I will discuss systems ranging f
 rom the geochemically important fractionation of hydrogen isotopes between
  liquid water and its vapor to the biologically relevant proton delocaliza
 tion in enzyme active sites where we have shown that the inclusion of such
  effects is essential to obtain the correct behavior. I will also discuss 
 our recent progress in developing approaches to treat nuclear quantum mech
 anical fluctuations in condensed phase systems and to calculate isotope ef
 fects at a cost barely more than the a corresponding classical simulation.
  These advances allow us to investigate\, in unprecedented detail\, chemic
 al systems where the inclusion of quantum mechanical effects is essential 
 to obtain the correct result.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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