 | Dr. Ruben Abagyan graduated from the Moscow Institute of Physics and Technology and received his Ph.D. in molecular modeling and biophysics from the Moscow State University. At the European Molecular Biology Laboratory in Heidelberg, Germany, he laid the foundation for a new internal coordinate approach to molecular structure prediction and molecular docking (ICM). He received tenure at the New York University Medical School and the Courant Institute of Mathematics. He also served as director of computational biology and IT at the NYU Skirball Institute of Biomolecular Medicine, Director of Computational Biology, Chemistry and IT at the Novartis Institute for Functional Genomics, professor of Molecular Biology at the Scripps Research Institute. Dr. Abagyan served on the Board of Directors of Syrrx Inc, and Plexus Vaccines, and on organizing committees of MIPTEC conferences on drug discovery in Basel Switzerland. He is also serving on the editorial boards of the following journals: Biology Direct, Molecular and Cellular Proteomics, Advances and Applications in Bioinformatics and Chemistry, Cancer Genomics & Proteomics. He co-founded Molsoft, LLC, a company developing the ICM software for modeling, informatics, drug design and visualization. He co-authored over 170 papers, reviews and book chapters, received CapCure Awards for excellence in prostate cancer research, the Princess Diana medal in Sydney, Australia, and an Excellence Award from the UCSD School of Pharmacy. |  | Prof. Shin-Ho Chung received B.Sc. degrees from Stanford University, California and London University, England, and his Ph.D. from Harvard University, Massachusetts. He held a post-doctoral position at the Research Laboratory of Electronics, Massachusetts Institute of Technology, Massachusetts. Currently, he leads the Computational Biophysics Group. His primary research effort is aimed at building theoretical models of biological and synthetic ion channels. | 
| Peter Comba is Professor at the Department of Inorganic Chemistry and also a member of the Interdisciplinary Center of Scientific Computing (IWR) of the University of Heidelberg, Germany. He is the chairman of the Graduate College “Modeling of Molecular Properties” and a PI of the Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences. Peter has obtained his academic degrees from ETH Zurich and the University of Neuchatel. Before joining Heidelberg University, he was at the Australian National University, the University of Lausanne and the University of Basel, and he had visiting appointments in Hobart, Brisbane, Canberra, Leiden, Pretoria and Osaka. He is the author of five books and over 200 scientific publications. Projects in his group include bioinorganic, medicinal and technical applications of transition metal coordination chemistry and generally involve experimental as well as computational studies.
| | | Lin Lai completed his doctorate in computational condense matter physics at the Peking University in 2009. He joined the Virtual Nanoscience Laboratory (VNL) as an OCE postdoctoral fellow at CSIRO Materials Science and Engineering in 2010. The group is directed by Dr. Amanda S. Barnard. Currently, he is working on the project of nanodiamond for drug delivery. Computer simulations based on SCC-DFTB method are used in his research.
| | | Yu-quiang Ma received his Ph.D. in Physics from Nanjing University in 1993. Currently, he is a professor at Department of Physics of Nanjing University, and is also a Principal Investigator of National Laboratory of Solid State Microstructures. In 1999, Prof Ma received the National Science Fund for Distinguished Young Scholars in China, and in 2001, he was appointed as a Chang-Jiang Professor by the Ministry of Education in China. Prof Ma's research interests are in area of soft matter and biophysics, including phase transitions and dynamics in complex fluids such as colloid and polymers, lateral organization in protein-membrane complexes, and nonequilibrium self-organization in living soft matter such as cellular cytoskeleton and self-propelled particles. His recent project involves understanding the interaction between biological membranes and nano-sized particles. | 
| Arash Mostofi is a Lecturer and RCUK Fellow in the Departments of Physics and Materials at Imperial College London. He studied Natural Sciences at the University of Cambridge where he also did his PhD in Condensed Matter Theory. Before joining Imperial, he held a Junior Research Fellowship at Christ's College, Cambridge, and was a Research Associate at the Massachusetts Institute of Technology.
Arash's research is dedicated to the development and application of theory and computational simulation tools for solving problems in condensed matter systems. He is one of the key developers of the ONETEP (www.onetep.org) linear-scaling method for performing quantum-mechanical simulations within density-functional theory (DFT). This approach is able to access system-sizes that are an order of magnitude larger than previously possible with conventional DFT. He also works on novel approaches for constructing model Hamiltonians based on first-principles calculations using Wannier functions as an optimally compact basis (Wannier90, www.wannier.org). His work brings to bear the predictive power of first-principles quantum mechanics to more realistic systems that have been thus far out of reach.
| | | Cecilia Noguez obtained her doctorate in Physics at the Universidad Nacional Autónoma de Mexico (UNAM) in 1995, working on the optical properties of low-dimensional structures. She spent one year at the University of Rome “Tor Vergata” in Italy, studying the optical response of surfaces, and then was a postdoctoral researcher at the Department of Physics & Astronomy at Ohio University, working on silicon clusters. In 1996 she joined the Institute of Physics at UNAM, where is Professor in Physics since 2005. Prof. Noguez is recognized as one of the leading theoreticians in Mexico in the area of numerical modeling of nanoscale materials. Her area of research includes studies on surface plasmons resonances, optical activity, and van der Waals and Casimir forces on nanoparticles, nanotubes, and surfaces; to predict and understand their electronic, optical, and other properties, combining first-principles density functional theory and electromagnetism.
|  | Chris Oostenbrick’s research group in the new institute for Molecular Modeling and Simulation uses computers to understand, rationalize and predict experimental findings at a molecular level. Computer simulations allow them to zoom in on individual molecules and to investigate time-scales that are commonly inaccessible by experiment. The main focus is on the structure and dynamics of complex biomolecular structures and the free energy associated with molecular processes. Specific areas of research interests are Methodology and applications of free energy calculations, Poly-atomic ionic solvation, and Structure and dynamics of antibodies.
Chris Oostenbrink has completed his chemistry and medicinal chemistry studies at the Vrije Universiteit, Amsterdam, The Netherlands. He completed his PhD in computational chemistry (2004) at the Institute of Physical Chemistry, ETH, Zurich, Switzerland under the supervision of Prof. dr. W.F. van Gunsteren. He joined Vrije Universiteit as an Assistant Professor (2004 - 2009). Currently , he is the Vienna Science Chair at BOKU University and the Group leader at the institute of Molecular Modeling and Simulation, Vienna, Austria.
|  | Leo Radom is a Professor of Chemistry at the University of Sydney. After completing a PhD at that university in 1969, he spent an extended postdoc with John Pople at Carnegie-Mellon University before returning to Australia with a QE II Fellowship at the Australian National University. He moved from the ANU to the University of Sydney in 2003. Leo has been elected to the Australian Academy of Science and to the International Academy of Quantum Molecular Science. He has been awarded the Rennie Medal and HG Smith Medal of the RACI, the Schrödinger Medal of WATOC, the Fukui Medal of APATCC, the David Craig Medal of the Australian Academy of Science, and the Centenary Medal of the Australian Government. He has been a Named Lecturer or Professor in Switzerland, USA, UK, Spain, Australia, Israel and Canada. Leo's main research interests are concerned with the study of the structures and stabilities of molecules and the mechanisms of reactions in which they are involved by use of ab initio quantum chemistry computations. Current areas of interest include free radical chemistry, enzyme-catalyzed reactions and zeolite chemistry. He is currently a CI in the ARC Centre of Excellence in Free Radical Chemistry and Biotechnology, and the current President of the World Association of Theoretical and Computational Chemists.
|  | Didier Rognan heads the "Structural Chemogenomics" Laboratory at the Gilbert Laustriat Institute (CNRS UMR7175-LC1) in Illkirch (France). He studied Pharmacy at the University of Rennes (France) and did a Ph.D. in Medicinal Chemistry in Strasbourg (France) under the supervision of Prof. C.G. Wermuth. After a post-doctoral fellowship at the University of Tübingen (Germany), he moved as an Assistant Professor at the Swiss Federal Institute of Technology (ETH) until October 2000. He was then appointed Research Director at the CNRS to build a new group in Illkirch (France). He is mainly interested in all aspects (method development, applications) of structure-based drug design, notably on G Protein-coupled Receptors.
|  | Prof. Peter Schwerdtfeger’s research interest is in fundamental aspects of theoretical chemistry and physics. He has a worldwide reputation for his work in relativistic electronic structure theory and published more than 200 papers in international journals. His credentials include: degree in Chemical Engineering at the Aalen University, PhD in theoretical chemistry (Stuttgart University, 1986). In 1987 he received the prestigious Feodor-Lynen scholarship of the Alexander von Humboldt Foundation to join the Auckland University as a postdoctoral fellow for a period of two years, and in 1988 he received the Prince & Princess of Wales Science Award. In 1995 he received his Habilitation and venia legendi in Theoretical Chemistry from the Philipps University of Marburg. He was given a personal chair in 1999 at the University of Auckland and won the Hector medal in 2001. In 2004 he established the first Centre of Theoretical Chemistry and Physics in New Zealand (Massey University). Prof. Schwerdtfeger has won a number of distinguished international prizes, fellowships and awards and was elected Fellow of the Royal Society New Zealand in 1997. He received a James Cook Fellowship in 2001 and is currently the President of the New Zealand Alexander von Humboldt Foundation, and the Director of the Centre of Theoretical Chemistry and Physics at Massey University. He joined the prestigious New Zealand Institute for Advanced Study in 2008.
|  | Professor Sean Smith is the Director of Centre for Computational Molecular Science at the University of Queensland. He is firmly established internationally as a significant figure in the field of theoretical and computational chemistry. His major scientific contributions to the field include (1) developing a range of new algorithms for computing the pressure and temperature dependence of complex reactions via stochastic master equations; (2) developing new versions of variational transition state theory for unimolecular reactions; (3) developing a new family of high performance molecular quantum scattering algorithms based around efficient exploitation of the Lanczos algorithm; (4) important contributions to the understanding of catalytic effects in hydrogen storage for light metal hydride materials; (5) computational exploration of novel nanotube, nanoribbon and nanosheet molecular architectures with new functionality for next-generation electronics and spintronics devices, and (6) a significant contribution to the elaboration of mechanisms of proton chain transfer within the Green Fluorescent Protein. He is coauthor of one of the seminal books on unimolecular rate theory. His publications also include cumulatively three invited book chapters, three invited reviews, and 157 refereed journal articles. His Honours and awards include: PhD at Canterbury (NZ) 1989, Alexander von Humboldt Fellowship 1990-1991, Postdoc UC Berkeley 1991-1993, RACI Rennie Medal, Academy of Science LeFevre Memorial Prize, and Alexander von Humboldt Bessel Research Prize. He serves on the Editorial Advisory Boards for the Journal of Physical Chemistry and for Computer Physics Communications.
|
|
Speaker Profiles