Indianapolis 2013

See everyone in Indianapolis (September 8 - 12, 2013)!

20 years of PME: A symposium in honor of Tom Darden, Lee G Pedersen and Darrin York

G Andrés Cisneros (Wayne State University), Celeste Sagui (NC State) & Jean-Philip Piquemal (Paris VI University)

2013 year marks the 20th anniversary of the publication of the first PME paper, which initiated the use of so-called "Fast Ewald" methods in simulations. The use of fast Ewald methods has enabled the calculation of a myriad systems. In addition it has allowed the accurate treatment of electrostatics at an affordable computational cost. This anniversary marks a good time to look back on these and related methods to evaluate efficiency and periodicity artifacts and to discuss recent developments and applications related to the accurate treatment of long range electrostatics.

Chemical Mechanisms in Advanced Materials

Mathew D Halls (Schrödinger Inc.)

This symposium brings together modelers from diverse application areas in materials science, with a common interest in the chemical reactions involved in the deposition, operation and/or failure of advanced materials at the heart of current and next-generation technologies. This aspect is often not well represented because of the interdisciplinary nature of the field – between traditional Materials Science and pure solid-state, inorganic or organic chemistry.

Computational Photocatalysis

Dmitri S. Kilin (University of South Dakota)

This symposium presents 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 by addressing two major challenges. Challenge #1 is understanding the basic processes contributing to photo-reactions: light absorption, formation and breaking of charge transfer excitations, hot carrier relaxation, and reaction dynamics at catalytic sites --- all perturbed by environment such as lattice vibrations and solvent polarization and, therefore treated with "open system" approach. Challenge #2 is optimizing efficiency of photo-catalytic and photovoltaic processes by varying the morphology of used nano-materials. Change of composition, quantum confinement, size, shape, surface functionalization, doping, and super-structural arrangements of ordered arrays of nano-crystals provide versatile tuning of timescales of available basic mechanisms and properties of materials. Symposium targets conversion of time-resolved spectroscopic probes and computational descriptions of electronic state and reaction dynamics of nano-structured materials for photo-catalytic and photovoltaic applications.

Developments in systems chemical biology

Jeffrey James Sutherland (Eli Lilly and Company)

Systems chemical biology seeks to establish relationships between chemical structure, protein targets, biological pathways and whole organism phenotypes. A framework for chemical systems biology combines cheminformatics approaches (e.g. chemical fragments, fingerprints, protein-ligand docking scores) with data from high-throughput biology experiments (e.g. mRNA profiling) and bioinformatics databases. This symposium will highlight recent developments in the field as it applies to drug discovery, with case studies on compound repositioning, toxicity and adverse effect predictions.

Expanding Computational Chemistry with GPUs

Kennie Merz (University of Florida) and Scott Le Grand

This symposium aims to bring researchers together to discuss the state-of-the-art in the use of GPUs in computational chemistry. GPUs have had a major impact in several computational chemistry areas and this symposium will highlight these successes. Application areas include ab initio quantum chemistry and molecular dynamics simulations. Both current capabilities and future efforts will be discussed.

Standing Invited Symposia

These are invited symposia or member-contributed symposia that occur at every or alternating national ACS meetings.

Emerging Technologies in Computational Chemistry (COMP webpage)

Curt Breneman (RPI)

The competition is open to all. In order to participate, you must submit a regular short ACS abstract via the ACS Program and Abstract Creation System (PACS) on the ACS web site. It is also necessary to e-mail a longer (~1000-word) abstract to the symposium organizer. The talks must be original, not repeats of talks at other ACS symposia. The long abstracts will be evaluated and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted for the competition will be rescheduled in one of the other COMP sessions at the meeting.

Co-Sponsored Symposia

These are symposia that are organized by other divisions but are of interest to COMP members and computational chemists.

Predicting Molecular Properties of Environmental Contaminants: Empirical and Theoretical Methods

Paul G. Tratnyek (Institute of Environmental Health, Oregon Health & Science University), Eric J. Weber (National Exposure Research Laboratory, US-EPA), Dominic M. Di Toro (University of Delaware) & Kathrin Fenner (EAWAG, Dübendorf, Switzerland)

This symposium will address state-of-the-art methods for predicting the properties of environmental contaminants, including chemicals, chemical mixtures, (nano)materials, and pathogenic microorganisms. Major areas of interest will include the formulation, calibration, validation, and application of empirical predictive models (e.g., quantitative structure-activity relationships, QSARs) and models based on chemical structure theory. Applications of interest include modeling of contaminant fate and transformations, design of sustainable production or remediation processes, and prediction of toxicological and other effects. Abstracts are invited and contributed and must be submitted by March 18, 2013 to the Division of Environmental Chemistry.