CCPB Lecture tour

Prof. Andy McCammon visited the following Universities during the week beginning 12th may 2008:

13th May - University of York
14th May - University of Bristol
15th May - University College London

abstract

Integrated Computational Biology: From the Molecule to the Cell
That cells are able to survive and function is partly due to specific, noncovalent binding of pairs of molecules – biomolecular recognition – within the heavy molecular traffic in and around cells. Timely binding of the correct molecular partners is critical in signal transduction, the expression of genetic information, the assembly of cellular components, and all other cellular activities. Molecular recognition is also central to many disease processes and medical therapies. Continuing advances in computational and structural biology will provide a deeper understanding of how biological activity at the cellular and higher levels emerges from the molecular level. Some early efforts toward this synthesis will be described, with special reference to drug discovery and neuronal activity.

Slides from Prof. McCammon's presentation can be found here.

More information about Prof McCammon's research can be found on his website http://mccammon.ucsd.edu/ and a short biography can be found here.
 

Prof. Wilfred van Gunsteren (ETH Zurich) visited the following Universities during the week beginning 10th September 2007:

12th September - University of Leeds
13th September - University of Oxford
14th September - Birkbeck College London
 

abstract

Thirty years of (bio)molecular simulation: How far have we come?
Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable - observable or non-observable - quantity, for example conformational distributions or interactions between parts of molecular systems. Present day biomolecular modelling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems will be discussed and illustrated by practical examples. Progress over the past thirty years will be briefly reviewed. Perspectives will be outlined for pushing forward the limitations of molecular modelling.

Slides from Prof. van Gunsteren's presentation are available here.

More information regarding Prof. van Gunsteren's work can be found on his website: http://www.igc.ethz.ch/ and a short CV can be downloaded here.
 

Prof. Jiali Gao (University of Minnesota) visited the following Universities during the week beginning 19th March 2007:

19th March - University of Bath
20th March - University of Manchester
21st March - Imperial College London
 

Prof. Gao gave a lecture entitled 'Mixed Classical and Quantum Simulations of Enzymatic Kinetic Isotope Effects using Path Integral and Combined QM/MM methods'. The slides from this presentation are available here.
 

biography

Professor Gao received a B.S. from Beijing University in 1982, and his Ph.D. from Purdue University in 1987 under the direction of William L. Jorgensen. After post-doctoral research at Harvard University with Professor Martin Karplus, he joined the faculty in the Department of Chemistry at the State University of New York at Buffalo in 1990, where he remained as Professor of Chemistry until 1999. He moved to the University of Minnesota in 2000. His research interests include development and applications of computational methods, including combined quantum mechanical and molecular mechanical techniques, for studying chemical reactions in solution and enzymes and for understanding protein interactions.

More information about Prof. Gao's work can be found on his website http://vesta.chem.umn.edu/.