2013 COMP Election

Post date: Aug 1, 2013 2:32:48 AM

Election officially ends on Friday September 6.

The election this year will be held electronically via a Survey Monkey ballot. This ballot will be sent to your ACS e-mail address. If you have blocked e-mail from ACS or from Survey Monkey, you will not see the ballot. If you are looking to vote and are a COMP member, but have not seen the ballot, please contact the Secretary.

This year's election will be to choose a Chair of the division for 2015 who will serve as the Chair-Elect in 2014. We will also be electing one councilor and one alternate. Of the three members running for this position, the member receiving the most votes will be elected to the primary Councilor position with the next highest candidate holding the position of Alternate.

Chair-Elect (for Chair 2015)

• Adrian Roitberg

• Edward Sherer

Councilors (1 to be elected for 2014-2016)

• Emilio Esposito

• Patrick Lee

• Lee Woodcock

Biographies of Candidates for COMP Election 2013

1) Adrian Roitberg (Chair)

I am a Professor of Chemistry at the University of Florida, Gainesville, a member of the famed Quantum Theory Project there, and an affiliate in Physics. My research encompasses many aspects of biomolecular modeling, from enhanced conformational sampling to mixed quantum/classical methods for enzymatic reactions. I also have a long-standing interest in modeling conjugated molecules as scaffolds for molecular electronics and excited state energy transfer.

My scientific trajectory began in 1975 when my visionary high school chemistry professor let a number of us geeks access the school’s IBM 360 after hours. I quickly fell in love with using mathematical models and computers to probe nature. We have come a long way, from perforated cards to GPUs and massively parallel computers, but those are simply tools. The questions we try to answer are what matters.

I received my undergrad degree in Analytical Chemistry at the University of Buenos Aires, Argentina, where I performed (experimental!) research in radiochemistry. I moved to the US in 1989 to do my PhD with Ron Elber at the University of Illinois at Chicago. I helped develop a technique called Locally Enhanced Sampling, from which a variety of current methods have evolved. Even then, I loved to trick powerful computers into giving up more information than simply running blind codes. I co-wrote the MD program MOIL (Molecules at Illinois), helping me see behind the curtain in other codes. After finishing my PhD in three years, I moved to Northwestern to work with Mark Ratner, a pioneer in the field of molecular electronics. That field had languished until the early 1990’s, when I was fortunate to be part of a conjunction of people, places and techniques that created a renaissance. In 1995 I moved to the National Institute for Standards and Technology (NIST), as the theory person in the Biocatalysis group, studying protein-protein interactions and electron transfer pathways between redox proteins. I enjoyed the national lab, but missed teaching and interactions with students and postdocs. I next became a trailing spouse and moved to Florida when my wife was offered a faculty position. I navigated the tricky waters of academia until I received my own tenure-track position in 2004 as Associate Professor. I earned tenure in 2008 and was promoted to Full Professor in 2011.

I have published around 100-refereed articles and given over 130 talks. My group has graduate nine PhDs; with 4 more expected this year, with funding from DOE, NIH and NSF. I have been a lead member of the Amber development team for some years now, which has allowed our research to have broader impact. I have been awarded several honors, such as a Fulbright Fellowship to perform research in Argentina, the Raices Prize from the Argentinian Government and was named an Ulam fellow by Los Alamos National Laboratories in 2012.

I believe that we share responsibility in creating a strong community. I was Senior Editor for the Journal of Physical Chemistry from 2006-2010, and a member of the executive committee for COMP, serving as associate program chair in 2008 and alternate councilor for many years. My goal has been to improve the value of COMP to our members and maintain a vital and modern division. I have helped to create symposia that reflect the most recent research trends, prizes for up-and-coming researchers, social network connectivity and mentoring activities for young COMP members.

I believe COMP has a bright and great future. We must adapt to a fast changing field, where the use of computers for research is no longer the realm of experts with access to strange machines, but a field where advanced calculations can be done with palm-size objects. I look forward to discussing COMP’s role in ACS, and how technology opens new opportunities for us beyond faster calculations. We must make sure that our executive committee and symposia reflect our organization’s valuable diversity in terms of research areas, ethnicity, gender and nationality.

2) Edward Sherer (Chair)

Ed has been a member of the ACS since 1994 and has been an active participant with the Computers in Chemistry Division since 2008. As a member of COMP’s Executive Committee, Ed has provided leadership as Assistant-Secretary and now Secretary (2012 to present); positions that help maintain the COMP organization, provide oversight, and a historical record for the division. Currently, Ed is a computational chemist at Merck. He has an established record of scientific achievement through publications and patents, and a willingness to mentor up-and-coming computational chemists. By electing Ed the next COMP Chair, you will be helping the development of your future computational colleagues.

Ed’s career in computational chemistry began at Lake Forest College under the guidance of George Shields, whom many of you know as a founder of the Mercury Consortium for undergraduate computational chemistry. Ed understands the foundation of developing future talent, a concept learned from George. At LFC, Ed worked on small molecule quantum calculations of cocaine hydrolysis in a collaboration to identify catalytic antibodies. After LFC, Ed spent a year in the UK as a Fulbright Fellow in the lab of Charlie Laughton at the University of Nottingham’s School of Pharmacy where he learned molecular dynamics as applied to the study of nucleic acids. Upon completion of his MPhil, he joined the lab of Chris Cramer at the University of Minnesota where he spent several years refining his understanding and application of QM and MD methodologies; along with numerous weekends rock climbing with the combined Cramer, Truhlar, and York groups. After earning his PhD, Ed worked in the field of antibiotic drug design at Rib-X Pharmaceuticals in New Haven, CT.

Ed moved to Merck, in Rahway, NJ where he supports discovery chemistry projects ranging from lead identification to lead optimization in the therapeutic areas of diabetes, anemia, thrombosis, pain, siRNA, and anti-infectives. Expanding the role of computational chemistry to other areas outside of discovery chemistry, Ed has developed a plan for the strategic expansion of computational support into process and analytical chemistry units within Merck. This initiative has allowed the structural chemistry group at Merck to impact areas of compound development that are outside the historical norms of drug discovery programs. Part of this role involves teaching computational chemistry to non-computational colleagues across Merck. Additionally, Ed supports Merck and his local community as a volunteer firefighter.

Owing to his ties to George Shields (i.e., student outreach and education) and his desire to return to the COMP community those benefits that have helped him get to where he is today, Ed considers mentorship and teaching of undergrads and graduate students to be a prime area of focus for COMP. Along with Jeffry Madura, Rommie Amaro, Melissa Landon, Jeff Evanseck, Kennie Merz, and many others involved with COMP, Ed always makes an effort to participate in outreach to students and post docs at ACS and COMP events in addition to participating in one-on-one mentoring sessions. If elected, Ed will devote his time towards strengthening the bonds between the division, the Graduate & Postdoctoral Scholars Office (sponsors of the Grad Student Reception), and the Undergraduate Task Force. This could possibly be accomplished by adding a representative to serve on the COMP Executive Committee to represent student members, and/or inviting individuals to COMP meetings and thus provide them insight to the benefits of being an active student COMP member.

As budgets continue to tighten and we are all expected to do more with less, COMP needs to examine our finances and funding models for computational-themed events in an attempt to maximize its outreach ability to the entire computational community. Ed personally invites feedback from the wider computational chemistry community for how COMP can improve our services and educational initiatives.

3) Emilio Xavier Esposito (Councilor)

Emilio has been active in the COMP Division since 2006 serving as an Alternate Councilor (2007-2008) Councilor (2008-present), Assistant Programming Chair (2006-2010) and Programming Chair (2011-present). In addition to his work within the COMP Division, Emilio is a member of the Technical-Programming sub-committee (2009-present) for the Meeting & Expositions committee, an Associate Editor of the ACS Presentations on Demand (2013-present) and a member of the PACS Advisory Board (2010-present).

Emilio is a Research Scientist at exeResearch LLC and earned his B.S. and Ph.D. from the Department of Chemistry and Biochemistry at Duquesne University. His research interest include: QSAR methodologies and paradigms, QSPR modeling of polymers, developing comparative protein modeling protocols, and exploring potential ligand-receptor interactions to design better scoring functions.

In all aspects of Emilio’s Councilor and Committee work, he strives to work for the best interests of the COMP membership. Emilio would be honored if the COMP Division membership would once-again select him to represent the COMP Division as a Councilor.

4) Patrick Lee (Councilor)

Patrick Lee is currently an Investigator at the Novartis Institute for Biomedical Research in the computational chemistry group based in Emeryville, CA.

Prior to Novartis, Patrick was at Eli Lilly & Co in San Diego executing fragment strategies for various structurally enabled targets. He ended up at Eli Lilly upon its acquisition of SGX Pharmaceuticals in 2008. At SGX, he was a key contributor on a kinase project that delivered a clinical candidate for cMet. Patrick carried out his NIH Kirschstein-NRSA postdoctoral fellowship at Yale University with Professor W. L. Jorgensen and obtained his Ph.D. under the guidance of Professor K. N. Houk at UCLA where he received a first year academic/research award. He received his undergraduate degree in chemistry from Pomona College in 1998.

During Patrick's tenure as an alternate councilor in COMP, he has focused on helping COMP members network with other COMP members and other ACS members via social network sites. Patrick created the ACSComp LinkedIn group as well as the Twitter handle @ACSCOMP on behalf of the COMP division to aid this purpose. Patrick was also an associate in the CPRC (committee on public relations and communications) for two terms (2011, 2012). Patrick also participates in the bay area COMP Together events and works with local champions to generate topics for local networking events. Patrick has been a member of the ACS since 1998 and an alternate councilor for COMP since 2009.

5) Lee Woodcock (Councilor)

My interest in chemistry and computers goes a long way back. I grew up in Wilmington, North Carolina, where my high school chemistry teacher first introduced me to the idea integrating computers with chemistry laboratory experiments.

I completed a B.S. in Chemistry with a minor in Biology at Appalachian State University (1998). Here is where I first learned about the exciting possibilities of actually performing chemistry research via computer modeling. After briefly flirting with pharmacy school, I decided graduate school in computational chemistry was my top interest. After spending a semester doing post-baccalaureate research at the University of North Carolina Wilmington I enrolled at the University of Georgia. My dissertation research was done under the direction of Professor Henry F. Schaefer (Graham Perdue Professor) and I completed my Ph.D. in computational quantum chemistry in 2003. The major focus of my graduate research was physical organic chemistry; here I supplemented my education by working and publishing with world leaders in the field such as Prof. Paul von Ragué Schleyer and Prof. Peter R. Schreiner.

After finishing at UGA, I was awarded a fellowship for post-doctoral studies at the National Institutes of Health. While at NIH, I worked with Dr. Bernard Brooks on the development and application of general multi-scale methods with particular focus on hybrid quantum mechanical / molecular mechanical (QM/MM) techniques to study reaction mechanisms and their associated free energies. This work led to numerous publications and awards (Lenfant Biomedical Fellowship, National Heart, Lung, and Blood Fellows Retreat Research Award, and ultimately a K22 Career Transition Award). Upon leaving NIH I accepted an assistant professorship at the University of South Florida (USF, Tampa, FL) where I have continued development of QM/MM approaches and their application towards solving problems that exist at the interface of chemistry, biology, and medicine.

In addition to multi-scale modeling, I have also taken active interests in both development and application of molecular docking approaches and development of web-based interfaces for biomolecular computations. These efforts resulted in the CHARMM interface and graphics (CHARMMing, www.charmming.org); which has garnered heavy usage by the general computational modeling community. In fact, in 2012 multi-scale modeling and CHARMMing served as significant foci in a CHARMM centered CECAM workshop (http://www.cecam.org/workshop-805.html), which I co-organized.

I have been an active member in the ACS’s computers in chemistry (COMP) division for more than 10 years. By regularly attending national ACS meetings, giving oral and poster presentations in COMP, and attending a COMP leadership planning meeting I feel that I have gained significant insight into the needs and wants of ACS COMP members. As further demonstration of my dedication to ACS, I have taken a leadership role in the organization of FAME (Florida Annual Meeting and Exposition; i.e. Florida’s local ACS meeting) for the last four years. One of my accomplishments during this time was the creation of a new computational symposium (http://www.fame.chem.ufl.edu/computational.html). Along with Prof. van der Vaart (USF, co-organizer), we have established COMP as a mainstay at the Florida local ACS meeting.

These are only a few examples of my dedication to broadening interest in computational chemistry research and education. If elected I will continue these efforts and expand them at the national level to further highlight the broad spectrum of research and education opportunities that ACS COMP can provide.