FOMMS 2006

FOMMS 2006: Molecular Modeling and Simulation Tools for Innovation, July 9-14, 2006, Semiahmoo Resort, Blaine, WA, USA

Co-Chair: Joseph T. Golab, INEOS Technologies
Co-Chair: Clare McCabe, Vanderbilt University

Senior Advisors

  • Peter T. Cummings, Vanderbilt University
  • James F. Ely, Colorado School of Mines
  • Phillip R. Westmoreland, University of Massachusetts Amherst/NSF

Program Committee

  • Anne M. Chaka, National Institute of Standards and Technology
  • Kenneth A. Dill, University of California San Francisco
  • Johannes G.E.M. Fraaije, Universiteit Leiden, The Netherlands
  • Alain Fuchs, Universite de Paris-Sud, France
  • Peter A. Gordon, ExxonMobil
  • Catherine T. Hunt, Rohm and Haas
  • David A. Kofke, Univeristy of Buffalo
  • Ronald G. Larson, University of Michigan
  • Jonathan D. Moore, The Dow Chemical Company
  • Matthew Neurock, University of Virginia
  • Jeffrey A. Nichols, Oak Ridge National Laboratory
  • John P. O'Connell, University of Virginia
  • Susumu Okazaki, Institute of Molecular Science, Japan
  • Costas C. Pantelides, Imperial College, London, UK
  • Doros N. Theodorou, National Technical University of Athens, Greece

Topics of Special Interest

  • Nanoscience & Nanotechnology
  • Education
  • Polymeric Materials
  • Methods & Applications for Materials Modeling
  • Biological Applications
  • Advances in Modeling & Simulation
  • Reaction Engineering
  • Future Vision

Invited Speakers

  • Mark A. Ratner
    Keynote: Molecular Transport Structures: Elastic Scattering, Noise and Beyond
  • Glenn H. Fredrickson
    Field-Theoretic Polymer Simulations: At the Frontier
  • Katsumi Kaneko
    Cluster-associated Filling of Water Molecules in Slit-shaped Carbon Nanopores
  • J. Bernholc
    Atomic Scale Design of Nanostructures
  • Warren J. Hehre
    The Role of Computational Chemistry in the Undergraduate Chemical Engineering Curriuculum
  • Michael P. Allen
    Educational Aspects of Molecular Simulation
  • Kurt Kremer
    Multiscale Simulations of Soft Matter
  • Shi-aki Hyodo
    Hierarchical and Large-scale Atomistic Simulations for Practical Materials
  • Gregory A. Voth
    Emerging Methods for Multiscale Simulation of Biomolecular Systems
  • C. Richard A. Catlow
    Modelling of Nucleation and Nano-particle Structures
  • Carol K. Hall
    Computer Simulations of Protein Aggregation
  • Shekhar Garde
    Water-mediated Interactions Relevant to Protein Structure and Function
  • Gerhard Hummer
    Water, Proton, and Ion Transport: from Nanotubes to Proteins
  • Philippe Ungerer
    Molecular Simulation Applied to Fluid Properties in the Oil and Gas Industry
  • Denis Evans
    The Fluctuation & NonEquilibrium Free Energy Theorems, Theory & Experiment
  • Emily A. Carter
    Quantum-Based Simulations of Degradation and Protection of Steel
  • Randall Q. Snurr
    Recent Developments in the Molecular Modeling of Diffusion in Nanoporous Materials
  • Rutger A. van Santen
    Computational Modelling of Catalytic Reactivity
  • Thomas Schulthess
    The Nanoscience End-Station and Petascale Computing
  • James D. Myers
    Cyberenvironments and Cyberinfrastructure: Powering Cyber-research in the 21st Century

Prologue

The application of molecular modeling and simulation technologies not only advances the fundamental chemical and materials sciences but also increasingly impacts the chemical, materials and pharmaceutical industries. By modeling and simulation, we mean the whole range of tools from first-principles electronic structure methods (quantum chemistry and density functional methods) to atomistic simulation (molecular dynamics and Monte Carlo methods), mesoscale methods (field theoretic and particle-based coarse-grained methods), and molecular level theoretical approaches. Global competition, efficient operation, and an avalanche of data from high throughput experiments, have radically transformed industry over the past decade. More and more, the information supporting the improvement of product and process discovery, development and design comes from fundamental computation.

Theory, modeling and simulation have been repeatedly identified as the key triumvirate skills that enable faster fundamental scientific and engineering advancement and provide routes for the application of new technologies and technological advances. For example, nanoscience and practical nanotechnology, whose focus is on the ability to synthesize, organize, characterize, and manipulate atomic matter systematically, pose intellectual challenges that modeling and simulation help understand. In addition, interpretation and insight from modern experiments are tremendously assisted by theoretical models of the measurement and subsequent discussion of the modeling predictions. Other areas in which modeling and simulation is having large impact, both in basic science and engineering and in the corresponding industries, are chemistry (catalysis & environmental), materials (self-assembly & performance), and biology (pharmacology & genome).

In view of the growing importance of modeling and simulation, the Molecular Modeling Task Force of CACHE initiated a conference series, the Foundations of Molecular Modeling and Simulation (FOMMS). to showcase the applications and development of computational quantum methods, molecular science, and engineering simulation. Two very successful FOMMS conferences were held at Keystone Resort, Colorado in July of 2000 and 2003.

Like its predecessors, FOMMS 2006 is a scientific meeting balanced between the methods of quantum mechanics, atomistic simulation, mesoscale methods and beyond, with application areas in chemistry, biology, materials and their respective industries. As with any successful conference series, the current set of topics represents an evolution over previous conferences. In particular, a specific industrial applications session has been removed in favor of industrial presentations scattered throughout the program and new sessions on Nanoscience /nanotechnology and Education have been added.

One of the important aims of FOMMS 2006 is to bring together and foster interactions among innovators (primarily academics including students and young faculty), researchers (developers of new methods for molecular simulation and computational chemistry), providers (vendors of hardware and software for molecular chemistry), and consumers, (primarily industrial users of the tools). Invited plenary speakers will discuss a wide variety of theoretical and applied topics in talks that survey the field and highlight breaking trends. Two poster sessions will provide opportunities for attendees to present their work. In addition, the schedule provides large blocks of time for informal discussions, relaxation, or leisure, as well as several receptions to facilitate interaction between conference participants. Our hope is that the scientific contributions presented at this conference stimulate innovation in advanced molecular modeling, computational science, and engineering simulation. Manuscripts associated with both oral and poster presentations at the conference will again be considered for publication in special issues of Molecular Physics and Molecular Simulation. The quality and timeliness of the FOMMS papers is evidenced by the fact that more than half of the ten most downloaded papers from Molecular Physics in 2004 were papers from FOMMS 2003, including the single most downloaded paper.

FOMMS 2006 is organized under the auspices of the non-profit educational foundation CACHE Corporation in collaboration with the Computational Molecular Science and Engineering Forum (C0MSEF) of the American Institute of Chemical Engineers. We acknowledge financial support from, and express our gratitude to, the Department of Energy, BP, CULGI, Taylor & Francis, Accelrys, EniTechnologie, ExxonMobil, PPG Industries, Wavefunction, Vanderbilt University, and CACHE Corporation. Heartfelt appreciation is extended to all the invited speakers, the authors of the contributed papers, and the session chairs. We gratefully appreciate the energy and suggestions of Petr Kolar (Mitsubishi) in the early stages of FOMMS 2006 planning. Special thanks go to our Scientific Organizing Committee for ideas and help in "advertising" FOMMS. The success of FOMMS 2006 is mainly the result of the dedicated efforts of these individuals. Finally, we recognize the coordination provided by the conference manager Robin Craven.

Joseph T. Golab
1NEOS Technologies
Co-Chair FOMMS 2006

Clare McCabe
Vanderbilt University
Co-Chair FOMMS 2006