Position: Chair
Candidate: M. Katharine Holloway
Kate Holloway is currently a Senior Investigator at Merck Research Laboratories in West Point, PA, where she is involved in the computer-aided design of anti-viral inhibitors and neuroscience therapeutics. Kate received a B.S. in Chemistry and French from the University of Southern Mississippi in 1979 and a Ph. D. in theoretical organic chemistry from The University of Texas at Austin in 1985. During her career at Merck, she has been most closely identified with the design of protease inhibitors for the treatment of HIV/AIDS (CRIXIVAN, approved 1996) and Hepatitis C infection (MK-7009, currently in Phase 2b clinical trials). She has been honored with several awards as a co-inventor of CRIXIVAN. These include the Intellectual Property Owners National Inventor of the Year Award in 1997, the American Chemical Society Award for Creative Invention in 1999, and the EU Inventor of the Year Award (non-EU country) in 2007. She was also featured in the Chemical Heritage Foundation exhibit and website titled "Her Lab in Your Life: Women in Chemistry" and was named as part of a $2000 answer in the category "She Invented What?" on the TV game show Jeopardy. She is well-known for her pragmatic and collaborative approach to drug discovery, as evidenced by over 70 publications and patents in the area of computer-aided drug design.
Kate is a long-standing member of the American Chemical Society and the Division of Computers in Chemistry. She previously served the Computers in Chemistry division on the Membership Committee from 1990-1995, as Newsletter co-Editor in 1992, and as Secretary from 1992-1995. She also co-edited an ACS Symposium Series book on Computer-Aided Molecular Design based on a symposium she co-organized at the 207th ACS national meeting. She subsequently became involved with the Gordon Research Conferences, serving as program chair (1999) and chair (2001) of the Conference on Quantitative Structure Activity Relationships (renamed Computer-Aided Drug Design in 2003).
When Kate first became involved with the COMP division in 1990, due to low membership and limited programming, ACS was actually suggesting a merger with another division. Since then, through the efforts of many dedicated division officers and staff, COMP has significantly expanded membership, programming, awards, and benefits - to the point that a merger now appears unimaginable. If elected chair, Kate would aim to continue along this trajectory to a top-tier ACS division, e.g. by continued quantity and quality of programming at national meetings; documentation of new modeling approaches and best practices via Annual Reports in Computational Chemistry; and improvement of year-round divisional communication with members. She is also personally committed to involving younger members in the division, through committee memberships and through mentoring.
Position: Chair
Candidate: 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.
Position: Councilor
Candidate: Luke E. K. Achenie
Dr. Luke Achenie is a Professor of Chemical Engineering at the Virginia Polytechnic Institute and State University (Virginia Tech), in Blacksburg, Virginia. Luke grew up in Ghana (West Africa) and obtained his undergraduate degree at MIT (Cambridge, MA). Partly due to this background, Luke has a global perspective on research and life in general.
Prior to joining Virginia Tech in August of 2007, Luke was at the University of Connecticut (Storrs, CT) from 1991 until 2007. He rose through the ranks of Assistant to Associate and finally to Professor in 2004 in the Chemical Engineering Department. Luke has an M.S. degree in Applied Math (Carnegie Mellon University, Pittsburg, PA) and graduated in 1988 with a PhD in Chemical Engineering also at Carnegie Mellon. Before joining academia, he did a three-year stint as Associate Research Engineer at Shell Development Company in Houston, Texas. At Shell he developed advanced process control and optimization algorithms for the oil refineries. Luke adapted easily going from the large Houston metropolis to a small rural town of Storrs, CT.
In Connecticut, Luke focused his research in computational modeling of chemical engineering systems with Mathematical Programming (optimization) as a core technology in his research. He developed algorithms in uncertainty analysis associated with chemical engineering plants. He also developed research interest in interval analysis strategies for solution of optimization models. However, he spent most of his effort in computer aided molecular design of liquid solvent and other liquid systems. Specifically he studied environmentally-benign refrigerant design, solvent design for the printing industry, extractive solvents for chemical reactions and solvent effects on the morphology of pharmaceutical compounds such as ibuprofen. Luke also had projects in bioinformatics - these were collaborations with bone-disease and colon-cancer researchers at the University of Connecticut Health Center (medical school). Luke has collaborations with the Danish Technical University (Lyngby, Denmark) and was a fairly regular visitor to the campus until recently. Luke's research activities led to an induction in the Connecticut Academy of Science and Engineering (CASE) in 2007.
Luke is involved with the American Institute of Chemical Engineers (AIChE). He organized and chaired numerous technical sessions. Luke has also chaired and presented in numerous technical sessions in European venues. He served on the coordinating body for Area 10a of the Systems Division from 1999 to 2002; in 2002 he served as the programming chair. Luke served as 2nd Vice Chair, Vice Chair and the Chair of the Minority Affairs Committee (MAC) from 2002 to 2004. He was the webmaster for MAC from 2000 to 2006. Luke had other roles within AIChE. For example he was on the CEOC Operating Council from 2006 to 2007. He was recently (March, 2009) appointed to the Board of Trustees of AIChE.
The crucial role that chemistry plays in Luke's research led to his membership in ACS since 1996. Luke participated in conference attendance and presenting papers but did not know the internal workings of ACS enough to lend a helping hand. This all changed when he joined the ACS/CMA (Committee on Minority Affairs) which he represented as a liaison on the ACS/CPRC. Over the last three years Luke has developed a keen interest in the COMP Division - he is currently serving as COMP Representative to the MPPG. If elected as Councilor in COMP, Luke's diverse background and adaptability will be brought to bear on the new role as custodian of agenda items. Luke will push COMP to help fulfill the goals of MPPG (Multidisciplinary Programming Planning Committee). The COMP Division has a rich culture. To survive and flourish in this new century, COMP has to evolve and add onto this rich culture. Dr. Luke Achenie hopes to help in this effort by bringing fresh ideas from the outside. Luke is humbly asking for your vote.
Position: Councilor
Candidate: Rommie Amaro
Rommie Amaro earned her Ph.D. in Chemistry under the guidance of Professor Zan Luthey-Schulten at the University of Illinois in Urbana-Champaign and is an NIH Kirschstein-NRSA postdoctoral fellow in the lab of Professor J. Andrew McCammon at the University of California, San Diego. Rommie will join the faculty of the University of California, Irvine in 2009 as an Assistant Professor. Her research interests include developing new methods to incorporate receptor flexibility in computer-aided drug design, working mainly on targets involved in infectious diseases, and using state-of-the-art computational methods to probe biological structure, function, and dynamics. Rommie is currently serving as an alternate councilor for COMP. She has helped make the COMP mentor lunches a permanent addition to the national meetings and is committed to broadening the division's mentoring and networking activities.
Position: Councilor
Candidate: Peter Jurs
University of Washington: Ph.D. Chemistry, 1969 Stanford University: B.S. Chemistry, 1965
Honors: ACS Award for Computers in Chemistry, 1990; Merck Award for Faculty Development, 1970; Barbara and Dean Martin Lecturer, University of South Florida, 2000; Archer Lecture in Organic and Medicinal Chemistry, Renssalear Polytechnic University, 2001; American Association for the Advancement of Science Fellow, 1987; Sigma Xi; Phi Lambda Upsilon.
Professional positions held: Pennsylvania State University, Emeritus Professor 2006- present, Professor, 1978-2005; Assistant Head for Undergraduate Education, 1995-04; Assistant Head for Graduate Education, 1987-89; Acting Department Head 1998-99.
Service in ACS Local Division Offices: Central Pennsylvania Section: Secretary, 1971.
Service in ACS Division Offices (include offices held, councillorships and committee memberships): Committee on Nominations and Elections, 2006-present; Committee on Publications, 1997-present; Society Committee on Publications, 1991-97; Society Committee on Chemical Abstracts Service, 1982-90; Committee on Membership Affairs, Committee Associate, 1979.
List membership in ACS Divisions: COMP, SOCED, Professional Relations
National Offices: Committee on Publications, 1997-05; Society Committee on Publications, 1991-present; Society Committee on Chemical Abstracts Service, 1982-90; Committee on Membership Affairs, Committee Associate, 1979. Division of Computers in Chemistry: Councilor, 1997-present, 1979-93; Alternate Councilor 1994-96. Chemical & Engineering News, Editorial Board, 2000-2004; Advisory Board, Journal of Chemical Information and Modeling, 2005-present; Advisory Board, Journal of Chemical Information and Computer Science, 2004, 1977-85; Advisory Board, Journal of Medicinal Chemistry, 1994-98; Advisory Board, Analytical Chemistry, 1988-90.
Current memberships in professional organizations: ACS, AAAS
Position: Councilor
Candidate: Adrian Roitberg
Adrian Roitberg graduated from college from the University of Buenos Aires in Argentina, and studied for his PhD at the University of Illinois at Chicago, graduating in 1992. After a postdoctoral stay at Northwestern University, followed by a stint at NIST, he started a faculty position at the University of Florida in 2001, where he is now Associate Professor in Chemistry.
Adrian has served in the COMP executive committee for the last three years, and has been the assistant program chair to Jeffry Madura for the last four National ACS meetings. He is currently one of the Senior Editor for the Journal of Physical Chemistry.
Adrian believes in the concept of service to the community, and in bringing ideas from the COMP membership onto fruition. I truly believe that COMP should serve mostly as a vehicle from the members towards the ACS leadership.
Position: Councilor
Candidate: Carlos Simmerling
Carlos Simmerling obtained his Ph.D. in chemistry in 1994 at the University of Illinois at Chicago, working in the lab of Ron Elber. He then took a postdoctoral position in pharmaceutical chemistry with Peter Kollman at UCSF, where he worked until 1998. Dr. Simmerling then moved to a tenure-track faculty position in the Department of Chemistry at Stony Brook University, with his lab located in the university's Center for Structural Biology. He is currently a Professor of Chemistry at Stony Brook with adjunct positions in Applied Mathematics, Pharmacology and Biomedical Engineering, and has a guest appointment at Brookhaven National Labs Center for Computational Science. Dr. Simmerling is also Director of Computational Biology for Stony Brooks Institute for Chemical Biology and Drug Discovery. Dr. Simmerlings NIH-funded research involves the development of methods for efficient simulation of complex biomolecular systems; his lab jointly develops the Amber software in collaboration with several other groups. Another active research area is the application of these simulation methods to the study of large biomolecular systems in which dynamic aspects of structure are related to function. Dr. Simmerlings only research efforts in experimental chemistry take place in his home kitchen. He has received numerous awards, including the AMDeC Young Investigator in Womens Cancer, Research Corporation Cottrell Scholar, the State of New York Excellence in the Pursuit of Knowledge and the Itanium Solutions Alliance Humanitarian Impact Award. Dr. Simmerlings ACS-related service includes co-organizing symposia at ACS national meetings, serving as a section editor for COMPs Annual Reports in Computational Chemistry, chairing the COMP division awards committee, and serving as a COMP councilor for ACS from 2007 to the present.
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