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Naomi E. Chayen is Professor of Biomedical Sciences at Imperial College London and the President of the International Organization for Biological Crystallization (IOBC). She specializes in the crystallization of biological macromolecules in particular, development of experimental methodology (including high-throughput methods) for producing high quality crystals of medical and industrial interest. She is a co-designer of the IMPAX crystallization robot and the microbatch under oil technique, and several of her methods have been patented and commercialized. The purpose of the crystallization workshop is to provide the participants with hands-on experience in setting-up experiments using 5-6 different crystallization techniques for obtaining high quality crystals. Screening and optimization techniques that actively influence and control the crystallization environment will be demonstrated; these will include application of oils, novel nucleating agents, crystallization with gels, and more...

Woody Scherman, Ph.D. Schrödinger Inc

Schrödinger has made many scientific and computational advances in recent years. In this workshop we will describe the underlying science behind these advances and demonstrate how the software can be used in your research projects. The focus of the workshop will be on docking and scoring, using the programs Glide and Prime to account for both ligand and receptor flexibility. Additionally, we will demonstrate how customized workflows can easily be created using our Python infrastructure and KNIME extensions. Finally, we will demonstrate the use of our new program, PrimeX, for crystal refinement and how downstream modeling results can be affected by the quality of the refinement package used. Woody Sherman received his undergraduate degree in Physical Chemistry from the University of California at Santa Barbara where he studied nonlinear optical properties of organic polymers using computational quantum mechanics. He completed his PhD at MIT working under Professor Bruce Tidor where he examined the effects of electrostatics on the balance between binding affinity and specificity. As part of his graduate work he did an internship at Biogen where he helped develop methods to enhance antibody affinity through electrostatic charge optimization, resulting in a publication and patent. He then joined Schrödinger in the Applications Science group where he worked on many research projects, including the Induced-fit Docking (IFD) methodology that has been widely accepted in the modeling field as a significant advancement in accurately treating receptor flexibility in ligand binding events. Woody is now the Director of Applications Science at Schrödinger. He continues to work with customers as well as leading numerous internal research projects.

Ian Stokes, PhD. Grid Programmer, SBGrid, Harvard Medical School

Ian Stokes completed his PhD at Oxford working in the area of grid computing for particle physics. As part of this work he spent one year developing a service oriented grid infrastructure in Python which managed a global network of over 5000 machines used by the CERN LHCb experiment. He has also worked in parallel computing for computational finance, and his primary research interest is in developing RESTful interfaces for large scale computing grids. The workshop will introduce the Python language to biologists interested in a high performance, platform independent, “batteries included” programming language that is easy to learn and fun to program in. We will cover the basics of the language and provide demonstrations showing how Python can be used for simple scripts to complex object oriented libraries. Attendees will have an opportunity to try some simple exercises, including some scientific computing.