【報告題目】Rational Computational Biology at the Royal Institute of Technology, Stockholm, Sweden: Drug docking and Biomolecular Probe Design

【報告人】Hans Ågren

【報告時間】 5月25日，周六, 2:30 PM

【報告地點】生物藥學樓3-105

【聯系人】魏冬青，徐沁 34204573🧑🏿‍🍼， This e-mail address is being protected from spambots. You need JavaScript enabled to view it.

【報告人簡介】

Chair Professor, Royal Institute of Technology, since 1998;

Chair Professor in Computational Physics, University of Linköping, 1991-1998;

Researcher in Quantum Chemistry appointed by the Swedish science research council, 1990;

Assistant Professor, Institute of Quantum Chemistry, Uppsala, Sweden, 1983 - 1990;

Assistant Professor, Department of Physical Chemistry, Lund, Sweden, 1981 - 1982

h-index = 60, 14221 Citations, 666 publications in international journals, 34 review articles and book chapters. Supervised 38 PhD students. Invited to more than 135 conferences since 1989. Organized 36 international or national meetings. Employed at four Universities in Sweden (UU, LU, LiU, KTH), 9 universities abroad as guest or visiting professor.

【報告內容（摘要）】

In this talk we will briefly introduce the Department of Theoretical Chemistry and Biology at KTH, Stockholm and then exemplify some ongoing work in computational biology taking place in the department. We highlight recent work on   protein-ligand binding, in particular water-mediated activation mechanisms. We discuss modeling of protein structures for structure-based drug design, exemplified by modeling the carbohydrate synthesis isolated from oomycetes pathogens. In the later part of the talk we outline our multi-scale modeling techniques for designing molecular probes in confined bio-environments like proteins, DNA and cell membranes. We use a so-called integrated approach where the system is sampled by quantum or classical molecular dynamics generating trajectories out of which system conformations are sampled and extracted for use in the modeling of the properties or spectra. The latter calculations involve multi-scale modeling in terms of combining quantum mechanics (QM) with molecular mechanics (MM) and the polarizable continuum (PCM) models, where full coupling in terms of intermolecular interactions are accounted for in generating the properties. Sample calculations for molecular probes in proteins and cell membranes will be given.