ACS 233^rd NATIONAL MEETING
DIVISION OF PHYSICAL CHEMISTRY
CHICAGO, IL
MARCH 25-29, 2007

CAPTURING COMPLEXITY IN PHYSICAL SCIENCES SIMULATIONS

Physical chemistry simulation is rapidly evolving with the development of tools and techniques to capture the complex behavior of materials and systems from the nanoscale to the macroscale. In many cases, first principles simulations provide the foundation for dealing with complex problems in areas from chemical catalysis to materials design to nanotechnology. This symposium will highlight both the methodological development and application of simulations based on and reaching beyond first principles methods to treat complexity in physical systems, with the aim to cross-fertilize ideas and techniques from a variety of application areas.

William F. Schneider, University of Notre Dame; wschneider@nd.edu
Chris Wolverton, Ford Motor Company; cwolvert@ford.com
Krishnan Raghavachari, Indiana University; kraghava@indiana.edu

STRUCTURE AND DYNAMICS AT THE LIQUID—LIQUID INTERFACE

A fundamental understanding of interfacial structure and thermodynamics is becoming increasingly important with the focus shifting to the nanoscale structure of soft interfaces between vicinal aqueous and organic solvents. This understanding has direct implications for many research areas including biological structure-function, molecular recognition, interfacial self-assembly, molecular engineering of soft interfaces, and molecular transport across interfaces. This session will highlight recent work on the liquid-liquid interface that involves the application and development of new experimental, modeling/simulation, and theoretical tools to measure structure and organization on the nanometer and sub-nanometer length scales.

Mark Schlossman, University of Illinois, Chicago; schloss@uic.edu
Robert Walker, University of Maryland; rawalker@umd.edu

DYNAMICS ON THE NANOSCALE

Device miniaturization requires understanding the dynamical response of materials on the nanometer scale. Experimental and theoretical efforts have characterized excitation, charge, spin, and vibrational dynamics in a variety of materials including organic polymers, inorganic semiconductors, molecular chromophores, quantum dots and carbon nanotubes. The dynamics in these materials are investigated using spectroscopic and imaging techniques as well as theoretical tools originating from many areas of chemistry and chemical physics. As a result of this work, new types of photovoltaic, electronic, spintronic and other devices are emerging. The “Dynamics on the Nanoscale” symposium brings together experimentalists and theoreticians working in this exciting field in order to foster the exchange of information, opinions and ideas.

Oleg Prezhdo, University of Washington; prezhdo@u.washington.edu
Philip Reid, University of Washington; pried@chem.washington.edu

THE BIOPHYSICS OF RNA

RNA plays a central role in biology. However, unlike proteins, RNA has been far less investigated using the classical tools of physical chemistry and structural biology. Recent advances in the past 10 years have expanded our view of RNA function, and have provided high-resolution structures of critical RNAs. This symposium will present the latest research in this field. Areas of presentation will include the structures of RNAs and their complexes, the mechanisms of RNA folding and the thermodynamic stabilities of RNA, spectroscopic investigations of RNAs and RNA-ligand complexes, and the mechanisms of RNA enzymes.

Jody Puglisi, Stanford University; puglisi@stanford.edu
James Williamson, Scripps Research Institute; jrwill@scripps.edu

MEASURES OF ACCURACY AND RELIABILITY IN MOLECULAR SIMULATION

The objective of this symposium is to discuss approaches for evaluating the performance of molecular simulations in condensed phases. Key questions to be addressed are: How do we know if our model is correct and robust? How doe we gauge at what level the problem should be approached (in terms of the methodology, accuracy, reproducibility, and effective sampling)? Over the past decade, molecular simulations have proliferated exponentially and are now performed routinely for a wide range of systems, by many research groups, often employing software packages, developed elsewhere. Assessing the correspondence of such simulations with each other, let alone experiment, is a highly nontrivial task. This proliferation and the inherent complexities (in terms of the different methods applied and implemented and also due to finite time and size scales accessible) has made it difficult to compare different force fields, different simulation methods, different types of boundary conditions, and the relationships of the simulation results to experiment. The goal of the symposium will be to benchmark progress in key areas of molecular simulation, including not only molecular dynamics, but methods and force fields, proteinligand docking, and QM/MM calculations in both materials and biological systems.

Richard A. Friesner, Columbia University; rich@chem.columbia.edu
Thomas E. Cheatham, III, University of Utah; tec3@utah.edu

VIBRATIONAL SPECTRSOCOPY AS A PROBE OF BIOMOLECULAR AND DYNAMICS: THEORY AND EXPERIMENT

The combination of high structural sensitivity and fast time-resolution makes vibrational spectroscopy a useful means for probing the structures and dynamics of biomolecules. This symposium will explore the latest developments in experimental and theoretical approaches of vibrational spectroscopy as applied to biomolecular systems. Particular emphasis will be placed on the use of vibrational spectroscopy as a probe of energy transfer, conformational transitions, folding and aggregation, and the relation of structure and dynamics to function. Speakers will be encouraged to discuss the current limitations of the field and identify outstanding problems to be addressed by experiment and theory.

Martin Zanni, University of Wisconsin; zanni@chem.wisc.edu
John Straub, Boston University; straub@bu.edu

IMPLICATIONS AND APPLICATIONS OF CHIRALITY IN PHYSICAL CHEMISTRY

Molecular chirality manifests itself in a myriad of fields of physical, chemical and biological importance, ranging from fundamental investigations of parity nonconservation and asymmetric catalysis to the never-ending pursuit of the origins of life. This symposium will bring together a diverse array of theorists and experimentalists to discuss the latest developments in this area, including state-of-the-art methods of chiro-optical spectroscopy, advances in ab initio and density-functional quantum chemical models of optical activity, measures of chirality, and physical aspects of the origins of homochirality.

T. Daniel Crawford, Virginia Tech; crawdad@vt.edu
Patrick H. Vaccaro, Yale University; patrick.vaccaro@yale.edu
Kenneth B. Wiberg, Yale University; kenneth.wiberg@yale.edu

PHYSICAL CHEMISTRY POSTER SESSION

Contributions from all areas of physical chemistry are highly encouraged for the poster session to be held on Wednesday evening, March 28, 2006. See the announcement below for information about the Physical Chemistry Student Poster Awards.

Gregory A. Voth, University of Utah, voth@chem.utah.edu

On-Line Abstract Submission

Instructions are also given in C&E News.
ONLY electronic abstracts via the ACS on-line submittal system OASys will be accepted.

Abstract Submission Opens:
August 28, 2006

Abstract Submission Deadline:
November 10, 2006

http://oasys.acs.org/oasys.htm

PHYSICAL CHEMISTRY STUDENT POSTER AWARDS

The Physical Chemistry Division inaugurated a program of Student Poster Awards at the 224th National Meeting in Boston. At the meeting in Chicago, several awards with monetary prizes will be awarded for posters presented by students at the Physical Chemistry Poster Session on Wednesday evening of the meeting. To be eligible for the awards, the presenting author must be a graduate or undergraduate student at the time of the poster presentation. Poster presenters will be contacted by e-mail and invited to declare their eligibility (student status) and desire to participate in the student poster award competition.