Chair:
Curt Breneman
Dr. Curt Breneman is a Professor of Chemistry and Chemical Biology at Rensselaer Polytechnic Institute (RPI) in Troy, NY. Prior to his arrival at RPI in July of 1989 as an Assistant Professor, Curt earned a Ph.D. in Chemistry at the University of California, Santa Barbara (1987), and completed post-doctoral work with Professor Kenneth Wiberg at Yale in computational chemistry. Curt was promoted to Associate Professor in 1995, and advanced to Full Professor in 2002. During his tenure at RPI, Curt worked in the areas of both computational chemistry and cheminformatics. In addition to numerous publications and presentations in these fields, Curt and his research group have authored and distributed a number of specialized programs for computing molecular property descriptors that are based on the properties of rapidly computed molecular electron densities. Curt and his group have active collaborations within RPI, and with members of the greater mathematics and chemical engineering communities on the design of chromatographic displacers, and with members of the decision sciences and engineering systems faculty at RPI as part of the NSF Project DDASSL (Drug Design And Semi-Supervised Learning - see: http://www.drugmining.com). More recently, Curt was named director of the NIH Roadmap "Rensselaer Exploratory Center for Cheminformatics Research" (RECCR, http://reccr.chem.rpi.edu), which has become institutionalized as an RPI Center of Excellence for the development and dissemination of predictive cheminformatics methods and computational chemistry software.
Curt has been deeply involved with the Division of Computers in Chemistry for nine years as Treasurer, having first occupied that position in 1999. During this time, in addition to disbursing meeting expense checks and preparing financial reports, Curt helped to found and administer two major award programs - the CCG Excellence Award (for graduate students) and the Hewlett-Packard Outstanding Junior Faculty Award (for tenure-track faculty). For many years, Curt has also organized and chaired the Emerging Technologies in Computational Chemistry Award Symposium (sponsored by Schrodinger) which takes place at each Fall ACS meeting.
Curt has organized and chaired many COMP symposia, and has given numerous talks. In addition to that, he has worked behind the scenes at each ACS meeting since 1999 to make sure that the poster session and awards presentations are set up correctly and go smoothly.
If elected Chair of the Division of Computers in Chemistry, Curt pledges to use the knowledge he gained as Treasurer to not only improve the quality of our programming at National ACS meetings, but to continue the fundamental work of my predecessors in adding value to COMP membership through benefits such as the Annual Reports in Computational Chemistry (ARCC). He also promises to be responsive to changes in our field and is committed to devising new web-based methods for listening to your suggestions and collecting your feedback.
Chair:
William Swope
William Swope is a computational chemist in IBM's Research Division at the IBM Almaden Research Center, in San Jose, CA, where most recently he has been involved in the scientific aspects of IBM's Blue Gene Supercomputer program, helping to define, carry out and analyze computer simulations of protein folding on IBM's internal Blue Gene computers.
Besides microsecond scale simulation studies of protein folding thermodynamics and kinetics, Bill's current interests include comprehensive assessments of force field quality and the development of novel methods for QM/MM studies of liquids and solvation phenomena. Specifically, the QM/MM studies can be used to benchmark the quality of force fields, and to provide important insight about how and when force fields can be improved.
Bill obtained his undergraduate degree (B.A., 1975) in chemistry and physics from Harvard University, his Ph.D. in quantum chemistry (1979) from the University of California, Berkeley, under the direction of Prof. H. F. Schaefer, and then performed postdoctoral work in statistical mechanics at Stanford University with Prof. Hans Andersen. At Stanford, Bill worked on the theory and simulation of liquids, including simulation studies of liquid structure, phase transitions, condensation and solvation, performing early simulations to compute hydration free energies. At IBM Bill works in close collaboration with many other academic and industrial labs in areas related to protein simulation, force field development, and other aspects of drug discovery and development.
Bill was chair of the 2004 Computational Chemistry Gordon Research Conference where he worked to stimulate greater interaction between academic and industrial computational chemists. He was also the guest editor in 2001 of two special issues on deep computing in the life sciences of the IBM Systems Journal and the IBM Journal of Research and Development, both refereed journals that describe innovations in science related to computation.
In terms of a statement of scientific philosophy, Bill feels that theory and simulation have the greatest impact when they are coupled to complementary experimental efforts. Also, new mechanisms need to be encouraged to produce more and better academic-industrial interactions in computational chemistry. Finally, we need to stimulate the development of a new generation of techniques that blend quantum and classical methods for an accurate description of chemistry when it happens in the liquid phase and can treat important thermal and dynamical effects.
If elected Chair, I would strive to continue the excellent work of the COMP division, and to stress in particular means to support professional career development, mentoring programs for young professionals, outreach into K-12, greater interaction among academic, national laboratory and industrial computational chemists, and greater access to computational skills and tools within our community.
Treasurer:
Chris Harwell
I currently enjoy serving as Assistant Treasurer for the Computers in Chemistry (COMP) division of the American Chemical Society. This year I have become more involved in COMP, participating in the executive committee meetings and the planning retreat. I am learning the details of the Treasurer position from Curt Breneman. I would like to contribute to COMP as Treasurer, carefully keeping financial records and reporting relevant fiduciary information to the membership and to the IRS. These duties help ensure that our community has sufficient resources to meet and share results as part of a rich symposium program at ACS National Meetings.
Chris Harwell is currently a Computer Systems Administrator at D. E. Shaw Research, LLC, an independent research laboratory that conducts basic scientific research in the field of computational biochemistry. He received his Ph.D. in computational chemistry from Louisiana State University and his B.S. in chemistry from High Point University. In his spare time he enjoys sailing and brewing beer.
Councilor:
Charles H. Reynolds
Charles (Chuck) Reynolds is a Research Fellow at Johnson & Johnson Pharmaceutical R&D in Spring House, Pennsylvania. His responsibilities at J&J PRD include leading a Computer-Aided Drug Discovery group that applies a wide variety of computational chemistry techniques to the discovery of new drug candidates. Before joining J&J PRD, he was a Research Fellow in the Computational Chemistry group at Rohm and Haas. Some of his recent interests include structure-based drug design, ligand efficiency, linear-scaling quantum methods, and the application of linear interaction energy calculations to drug discovery. Chuck has taught graduate level courses as an adjunct professor at the University of Pennsylvania, and supervised joint graduate and postdoctoral students at the University of North Carolina and The Pennsylvania State University. He has published approximately 80 papers, patents, and book chapters covering a wide range of topics in computational chemistry.
Chuck received a B.A. in chemistry from Austin College and a Ph.D. in theoretical organic chemistry from The University of Texas at Austin, under professor Michael J. S. Dewar. He has received the Johnson & Johnson Standards of Leadership Award (2007), the J&J Excellence in Science Award (2000), and the Otto Haas Award for Scientific Achievement (1987). He is a member of the American Chemical Society, the Division of Computers in Chemistry, and the Division of Medicinal Chemistry. He served on the editorial board for the Journal of Molecular Graphics and Modeling from 1998 to 2006 and is currently a member of the Scientific Advisory Board for the Keystone Symposia. Chuck has been active in the ACS serving as a Councilor (2006-2008) and as Chair of the ACS Computers in Chemistry (COMP) Division in 1997. The current successful association between COMP and the Journal of Molecular Graphics and Modeling was initiated during his tenure as Chair. He has held a variety of other positions on the COMP Executive Committee beteen 1991 and 1998 including Chair of the Membership Committee and Treasurer. He has contributed to the outstanding programming of the division by organizing numerous symposia at national meetings and co-editing an ACS Symposium Series book on Computer-Aided Molecular Design. Finally he co-organized two popular ACS Prospectives meetings on structure-based drug discovery in 2005 and 2007.
Councilor:
Edward Sherer
Ed Sherer is a native of central Illinois and attended Lake Forest College for his undergraduate degree. During this period, George Shields introduced Ed to projects in the field of computational chemistry. With this background in quantum theory, he went on to study molecular dynamics with Charlie Laughton at the University of Nottingham through a Fulbright Fellowship. Upon completion of an MPhil he joined Chris CramerÕs group at the University of Minnesota where he obtained his PhD. Upon completion of his degree, he left the midwest and moved to the east coast where he has been working as a computational scientist in the pharmaceutical industry and is currently a Senior Research Chemist at Merck & Co., Inc. At the beginning of 2008 Ed joined the Executive Committee of the COMP Division of the ACS as assistant secretary. His scientific interests have focused on the modeling of nucleic acids, and the application of modeling to drug discovery.
While Ed is a new member of the Executive Committee, he plans to expand his contributions to the COMP division by serving as an advocate for COMP on a variety of committees. If elected to the position of Councilor, Ed will work to expand the membership base of the COMP division by reaching out to new and established researchers in the field who have not yet chosen to become COMP members.
Councilor:
Ralph A. Wheeler
Ralph Wheeler is currently a Presidential Professor in the Department of Chemistry and Biochemistry at the University of Oklahoma. Ralph received a BS degree in chemistry from Harvey Mudd College in 1982, a PhD in computational chemistry from Cornell University in 1988, and completed 2-years of postdoctoral training with Andy McCammon in 1989. Ralph joined his current department in 1990, spent his first sabbatical with Peter KollmanÕs group at UC-San Francisco in 1997-98, and a second sabbatical with Charlie BrooksÕ group at the Scripps Research Institute in 2006.
RalphÕs current research spans computational biochemistry and materials chemistry, using quantum chemical, molecular dynamics, and QM/MM methods. They include developing new methods of finding global energy minima in condensed-phase structures and new ways to analyze dynamics simulations, primarily by adapting signal processing methods to predict vibrational spectra. His method development work is driven by applications, often in collaboration with experimentalists working to determine the structures of folded and misfolded proteins, infer local structures from vibrational spectra of proteins or polymer melts, and design better ionically conducting polymers for battery applications. He has 65 publications in computational chemistry, many with experimental co-authors. Ralph has mentored 14 PhD/MS students and more than 20 undergraduate researchers. He is particularly proud of the many awards won by current and former co-workers, including Fulbright, NIH, NSF, and National Research Council Fellowships, as well as an NSF POWRE Award (Professional Opportunities for Women in Research and Education).
Ralph has been an active ACS member for 27 years and believes everyone should give back through service to the profession. He feels privileged to have served as Program Chair for the ACS Computers in Chemistry Division for four years, when the number of COMP presentations at national meetings grew from 170 to a then-record 492, corporate sponsorship was secured for the symposium to present the ACS Award for Computers in Chemical and Pharmaceutical Research and the Division created its first endowed symposium in honor of an eminent computational chemist. In addition, the Division initiated the ÒEmerging TechnologiesÓ symposium and secured corporate sponsorship for a regularly scheduled symposium. As the DivisionÕs Chair in 2007, he initiated long-range strategic planning in conjunction with ACS facilitators and began implementing the DivisionÕs new strategic vision. As Alternate Councilor for one term, Ralph represented the COMP Division at two Council meetings and learned that most ACS business is actually conducted by committees of the Council. Ralph is honored to be considered to represent the COMP Division as a Councilor and pledges to represent your views both at regular Council meetings and as an active committee member. He would appreciate your vote!