More than 20 stellar scientists from the United States and Europe convened for a three-day symposium recently at Casa Maderni, Virginia Tech’s Center for European Studies and Architecture at Riva San Vitale, Switzerland, to discuss the scientific challenges associated with new opportunities to exploit computational approaches to drug design. The group shared research studies and findings during the symposium, Looking to the Future: Computational Methods in Drug Design, sponsored by Virginia Tech, National Capital Region.

James Bohland, executive director, Virginia Tech, National Capital Region and Senior Fellow, Biomedical and Health Projects and Neal Castagnoli Jr., Peters Professor of Chemistry, Harvey W. Peters Research Center, Department of Chemistry, Virginia Tech, Blacksburg, were the co-organizers of the symposium that provided an ideal opportunity for the experts to share their latest research findings in this rapidly evolving field of science and to establish directions for future collaborative research.

“This symposium is the second in a series in what we hope will be an annual event to offer Virginia Tech faculty the opportunity to establish future research collaborations with scholars at some of our partner universities and with European researchers,” Bohland said. “The inter-disciplinary, inter-university, and international character of this particular symposium on drug computation provided a rich environment for intellectual exchange, from which several research collaborations emerged.”

”The exceptionally high quality of the presentations, together with the breadth and depth of the coverage of the core areas of this rapidly evolving interdisciplinary field, offered a unique opportunity for the participants to broaden the scope of their individual programs,” Castagnoli said. “The publication of the papers presented at the symposium in Chemistry and Biodiversity, a recently launched Wiley publication, will have a major impact on drug discovery programs in the pharmaceutical industry and in academic institutions.”

The scientific presentations focused on modeling, simulations and high-performance computing as critical drivers of an integrated medical product discovery and development process and what these emerging trends will mean for the future. Among the topics of discussions were: =>Increasing dependence on disease-centered approaches to drug discovery. =>Increasing employment of adaptive trials and in-life testing that generate vast amounts of data. =>Growing reliance on biological sciences as the basis for new innovations. =>Emerging nanosciences and their contributions to more effective measurement, monitoring and modeling. =>New National Institutes of Health (NIH) Roadmap for accelerating medical discovery and development process.

The following is a list of Virginia Tech faculty who made presentations at the symposium:

=>David Bevan, associate professor, Department of Biochemistry Applications of Molecular Docking and Molecular Dynamics to Identification of Protein Inhibitors

=>Vicky Choi, assistant professor, Department of Computer Science An Efficient Algorithm for Small Molecule Docking

=>Richard Gandour, professor, Department of Chemistry Explaining the Solution Properties of Zwitterions with Computational Chemistry

=>Alexey Onufriev, assistant professor, Department of Computer ScienceThe Many Uses of the Implicit Solvent Methodology

=>Amadeu Sum, assistant professor, Department of Chemical Engineering Molecular Simulation Study of the Influence of Small Molecules on the Dynamic and Structural Properties of Phospholipid Bilayers

Also in attendance at the symposium were Lay Nam Chang, dean, Virginia Tech's College of Science and Tim Howland, associate director of corporate relations, Virginia Tech College of Science.