Denver 2011

Battery Science and Computational Chemistry

William Swope (IBM)

Computational Modeling of Photo-catalysis and Photo-induced Charge Transfer Dynamics on Surfaces

Dmitri Kilin (University of South Dakota), Ivan Mikhaylov (University of Central Florida), & Svetlana Kilina (North Dakota State University)

Photo-induced dynamics on nano-structured semiconductor surfaces is a rapidly developing area of computational chemistry. Photo-catalytic water splitting and Photo- induced Charge Transfer Processes play key role for renewable energy conversion and storage. This symposium presents the current frontiers in computational, experimental and theoretical studies of photoreactions in order to facilitate a synergistic interdisciplinary effort towards computationally assisted design of novel energy materials. We expect to facilitate computational methods development for correct ab initio description of charge transfer states, photoreactions, and electronic state dynamics induced by interaction with optical perturbation and lattice vibrations. We primarily focus on photo-voltaics and photo-catalysis at surfaces of semiconductor nano-structures with a broader interest in time-resolved spectroscopic monitoring of related photoreactions.

Challenges in Industrial Computational Methods

Cynthia Bancale (OpenEye Scientific Software, Inc)

Cheminformatics Aspects of High Throughput Screening: From Robots to Models (HTS)

Y Jane Tseng (National Taiwan University)

Emerging Technologies in Computational Chemistry

Curt Breneman (Rensselaer Polytechnic Institute)

Mining Protein-Ligand Interaction Space

Veerabahu Shanmugasundaram (Pfizer, Inc) & Mehran Jalaie (Pfizer, Inc)

Protein-based "target space" and ligand-based "chemistry space" have been studied as individual entities. With the exponential growth of the Protein Data Bank (PDB) and databases like Relibase that provide additional information, it is now possible to represent, visualize and study these "protein-ligand interaction spaces" in novel ways. However, the wealth of information that is contained in these databases has been under-utilized. Recent publications suggest that we can use computational methods to mine the protein-ligand interaction space and enhance the information contained, in a variety of different ways.

Predicting and Disrupting Protein Interactions

Dmytro Kozakov (Boston University), Sandor Vajda (Boston University), & Ilya Vakser (Kansas University)

Protein-protein interactions represent non-traditional drug targets of increasing importance, and lead to number of computational problems. The goal of this symposium is to bring together researchers working on these problems.