BIO2001 HOME Description & Purpose Organizers Invited speakers Programme Participants Registration Abstracts Accommodation Travel info How to find the meeting site & maps POSTER: bio2001.pdf bio2001.ps SUPPORT: National Graduate School in Materials Physics

Prof. Kari Laasonen     Department of Chemistry, University of Oulu, Finland and Center for Scientific Computing, Espoo, Finland http://www.csc.fi/staff/kari.laasonen/index_en.html Kari.Laasonen@csc.fi Summer School Lecture: AB INITIO MOLECULAR DYNAMICS METHODS IN (BIO)CHEMISTRY The basic ideas of the ab initio molecular dynamics (AIMD) is described. The AIMD is very accurate methods but computationally extremely expensive so its advantages and limitations will be discussed. Also I try to give a mini-review of the biochemistry related work (see eg. http://www.tcm.phy.cam.ac.uk/~mds21/Workshop2001/). Last, some remarks of the very hot topic, the combined ab initio/empirical methods will given. Conference abstract - invited talk: STUDIES OF PROTON TRANSFER USING AB INITIO MOLECULAR DYNAMICS METHODS* We present some studies of proton transfer using ab initio molecular dynamics methods. We address the proton transfer in pure water and the role of the coordination of the neighboring water molecules of the proton. Next proton transfer is studied in a very narrow protein channel (poly-Glysine analog of Gramicidin A) and the transfer mechanism is compared to that of pure water. Last the proton transfer to Al(OH)4 (Al(OH)4 + H -> Al(OH)3H2)O) is discussed as an example of a "reaction" in water. *In collaboration with Atte Sillanpää (Department of Chemistry, University of Oulu)