Luke Achenie, Candidate for Chair of COMP


I am a Professor of Chemical Engineering (with a courtesy appointment as Professor of Health Sciences) at the Virginia Polytechnic and State University (“Virginia Tech”). The subjects I liked most in high school were mathematics and chemistry. It is not surprising that I got my BS in Chemical Engineering at MIT (Cambridge, MA) in 1981, followed by an MS in Engineering Science at Northwestern University (Evanston, IL), MS in Applied Mathematics at Carnegie Mellon (Pittsburgh, PA) and finally a PhD in Chemical Engineering also at Carnegie Mellon in 1988.  After a three-year stint at Shell Oil at Westhollow (Houston, TX) I followed my instincts into academics. At the University of Connecticut (Storrs, CT), I rose through the ranks from Assistant Professor to Professor of Chemical Engineering in 2004. In 2007, I moved to Virginia Tech (Blacksburg, VA) where I have been since that time. I was elected into the Connecticut Academy of Science and Engineering (CASE) in 2007. I also became a fellow of the American Institute of Chemical Engineers (AIChE) in 2014.


My research is computational and a large portion of it is in multi-scale multi-physics molecular modeling that involves MD and DFT calculations. Specifically I do molecular dynamics modeling of membranes (for separation of gases), Chemical Vapor Deposition modeling and computational modeling of drug transport in the GI tract as well as across the blood brain barrier. The research also involves a new multi-agent approach for coupling molecular level molecular dynamics with macro level (i.e. continuum based) computational fluid dynamics/general particle dynamics. The MD calculations will provide quantities such as viscosity and diffusion constants to the fluid dynamics simulation at discrete times. In turn the performance of the fluid dynamics simulation and the MD trajectories could be used to develop a machine-learning algorithm that would provide predicted MD trajectories to speed up the MD simulation. In summary the approach will bridge the time and space scales of molecular level MD and continuum scale modeling. In the area of optimization (aka mathematical programming), I have done work in multi-objective optimization under model uncertainty, global optimization using branch and bound and interval arithmetic concepts. I have published over 150 archival publications. I am a member of a number of professional organizations, including ACS (since 2001), AIChE and SIAM.  


Why should you consider me for COMP Chair? Consider the following experiences. From 2004 to 2007 I served as the Director of Computing Resources at the University of Connecticut School of Engineering. From January 2012 to January 2013, I took a year leave of absence from my academic job to serve as a Program Director within the CBET (Chemical, Bioengineering, Environmental, and Transport Systems) Division of the National Science Foundation (Arlington, VA). I previously served as an executive committee member of the ACS/CMA (Committee on Minority Affairs). For the past six years I have been the COMP representative to the MPPG (Multidisciplinary Program Planning Group – a group that selects themes for ACS National Meetings); I am a previous chair of the Thematic Programming sub-Committee and now the 2015 Chair of MPPG. Through attending most COMP Division Executive Meetings since 2006, I have come to know the inner workings of the division quite well.

If elected as COMP Chair I will encourage COMP to do a significant portion of its programming (up to 20 %) at the interfaces supported by MPPG; through such interfaces, we can grow COMP membership and exposure to COMP as I truly believe that COMP has an impact on several areas of ACS and is poised to have an even greater translational impact on all areas of ACS. The sheer size of ACS and the number of divisions provide countless opportunities to serve and be served by the richness of the diversity of people, the diversity of opinions (both scientific and social). I believe COMP should exploit these realisms. I hope I have convinced you to vote to me. Thank you.


Chris Harwell, Candidate for Chair of COMP


Chris Robert Harwell


I am running for 2017 COMP Chair, 2016 Chair-elect. Please vote for me. 


I am currently a computer systems administrator at D. E. Shaw Research. Prior to this I worked at Novartis, in both New Jersey and Massachusetts. I received my Ph.D. in computational chemistry from Louisiana State University in 2000 and my B.S. in chemistry from High Point University in 1996. In my free time I enjoy racing J-24 sail boats and sampling craft beer.


I have been Treasurer for the Computers in Chemistry division of the American Chemical Society (COMP) since 2009, having served as assistant in 2008. In this capacity I've seen how COMP does its work from a financial aspect – invoices, deposits, ledger tracking, treasurer reports and taxes. As a member of the executive committee I've had the opportunity to participate in planning conferences and committee meetings. I've also enjoyed seeing the enthusiasm and rich knowledge base of the members at COMP mentor lunches and of potential members at graduate/post-graduate receptions organized by the ACS Graduate & Postdoctoral Scholars Office.


We, as an ACS technical division, should take pride in being able to provide an open environment for people to learn about and present their use of computers in chemistry. The division's sponsorship of regional meetings, organization of symposia and poster sessions at national meetings, and our presentation of awards all help further our mission to promote an interdisciplinary forum for those interested in developing and applying computational tools in the chemical, biological and materials sciences.


And yet there is still plenty we can do to improve. If elected, I hope to:

- encourage open access, on-line scientific publication.

- encourage open-access meetings and increase COMP sponsorship and participation in regional events.

- work on improving our volunteer base to avoid over-worked volunteers and burnout. If you have some time, please volunteer.

- encourage the national meetings committee to contain costs - $73 is too much for a gallon of coffee

- continue to reach out to the international COMP community as Lewis Whitehead did with the 2012 ACS International Activities Committee Global Innovation Grant that helped fund efforts to build computational chemistry research capacity in Africa.

- think long-range and steadily build financial reserves toward an endowment to help fund transportation costs to meetings for new COMP presenters.


- bring back the division newsletter, adding some advice-style and summary-style coverage of COMP topics.



Lewis Whitehead, Candidate for Treasurer of COMP


Lewis Whitehead is a computational medicinal chemist at the Novartis Institutes for Biomedical Research in Cambridge, Massachusetts. Having recently completed 16 years at Novartis, Lewis has worked on drug-discovery projects that have delivered three small molecules to human clinical trials for arthritis, cancer & Clostridium difficile infections. He is the co-author of 20 research publications as well as the honor of co-inventor credit on 4 patents. As a chemistry graduate of the University of St. Andrews, with a Ph.D in Chemical Biophysics from the University of Southampton he enjoyed 3 internships, the first at Shell Research, and others at Unilever Research & SmithKline Beecham. Recently, Lewis has mentored industrial postdoctoral fellows, student interns & engineered the construction of a computational chemistry teaching & research laboratory in Kenya & an in-silico compendium of Sub-Saharan natural products. The projects in Kenya are supported financially via Innovative Project Grants that were awarded to Lewis in 2012 & 2015 via the ACS International Activities Committee & IUPAC.


Lewis has been an ACS member for 10 years & is currently the Assistant Treasurer. He is particularly interested in exploring opportunities for the division to support internships more proactively for up & coming scientists. He is also a Life Member of the Kenya Chemical Society & serves on the Board of Directors of Boston based non-profit Seeding Labs.



Candidates for Councilor of COMP


Christine Aikens


I am a Professor of Chemistry at Kansas State University.  My research focuses on many aspects of computational materials science, including modeling of gold and silver nanoparticle optical properties and chemical reactivity and investigation of metal oxide catalytic properties.


My interest in theoretical chemistry began in my undergraduate years at the University of Oklahoma.  After taking quantum mechanics courses, I realized that I loved electrons.  I was fortunate to start working with Ralph Wheeler studying mechanisms of Diels-Alder reactions.  Angela Wilson, who was a visiting research scientist in the group, suggested that I pursue method development in graduate school.  After a summer research experience in 1999 with Don Truhlar at the University of Minnesota, I was hooked! 


I entered my graduate studies in 2000 at Iowa State University working with Mark Gordon.  While there, I was fortunate to be able to study a wide variety of research, from parallel implementation of various open-shell perturbation theory methods, to solvation of glycine, to magnetic properties of titanium compounds.  After completion of my Ph.D. in 2005, I moved to Northwestern to do a postdoc with George Schatz.  It was there that I discovered the joy of studying the spectroscopy of metal nanoparticles.


I began my independent career at Kansas State University in 2007 as an Assistant Professor, and was promoted to Associate Professor in 2012 and Full Professor in 2015.  I love working with students and think that it is one of the most valuable things that we can do in academia.  Since my undergraduate research figured prominently in my career choices, I try to go out of my way to encourage undergraduates to participate in research experiences.  If this research is computational, even better!


I have been attending and participating in COMP symposia and poster sessions since my graduate days, and the division has been instrumental in my professional development.  As a student, I learned a tremendous amount about the state of the field and where it was headed by listening to wonderful talks at ACS meetings.  These symposia provide wonderful "continuing education" for everyone.  The awards programs also offer fantastic opportunities for graduate students and young faculty to be recognized.  I have benefitted tremendously from COMP, and I look forward to the chance to give back to the division.



Alejandro Crespo


I started my scientific career in 1999 as a chemist undergraduate at the University of Buenos Aires, Argentina, where I performed computational chemistry research with Prof. Dario Estrin. I then decided to continue graduate studies under his supervision researching the molecular basis of several enzymatic reaction mechanisms by performing QM-MM simulations. During that time I also spent several months working with Prof. Adrian Roitberg at University of Florida, who became my co-Ph.D. advisor. Following my Ph.D., I was appointed as a Research Associate in the Department of Bioengineering at Rice University (2006-2009) where I designed potent and selective kinase inhibitors.


In 2009 I joined the computational chemistry group at Merck in Rahway, NJ. During my tenure at Merck I have provided computational chemistry support in several drug discovery programs spanning from lead identification to lead optimization against several diseases like diabetes, anemia, Parkinson’s disease, cardiovascular diseases, cancer, HIV, etc. I also support the Biocatalysis group at Merck where I perform computational protein engineering, reaction mechanisms and spectroscopy modeling.


I have been developing my soft skills since my Ph.D. studies and postdoc appointments. During those times, I trained and tutored several graduate and undergraduate students in computational chemistry and in structure-based drug design. More recently, I have mentored an intern throughout the summer of 2015 in Merck to develop novel protein-ligand scoring functions based on QM-MM methods. Additionally, I have more than 6 years of teaching experience at the University of Buenos Aires, Argentina, where I hold instructor of chemistry and teaching assistant positions and taught courses like calculus, general and inorganic chemistry, physical chemistry and solid state and metal complex chemistry, among others.


I have published 40 research articles in peer-reviewed journals including several reviews and my h-index is 20 (Google Scholar). I have published in several high impact journals such as the Journal of the American Chemical Society, Chemical Society reviews, Journal of Medicinal Chemistry, Journal of Chemical Physics, Journal of Physical Chemistry, Biochemistry, Drug Discovery Today, etc. Moreover, I have 3 patents from Merck’s discovery efforts and have attended more than 20 scientific meetings. I also have reviewed articles for the American Chemical Society.


Since early in my undergraduate studies I have known my career path would be closely related to computational chemistry. Thus, now is a good time to apply my acquired knowledge and experience to improve the value of COMP to our members. Since I have worked with both the chair and chair-elect of the division, I believe I can contribute to the general goals of COMP. Given my personal teaching experience, I think mentorship and teaching of undergrads and graduate students in computational chemistry should be a prime area of focus for the division. I would be honored if the COMP membership would select me to represent the COMP division as Councilor. I will work for the best interests of the COMP membership and I will do it honestly and transparently.



Peter Jurs


JURS, PETER C.  Division of Computers in Chemistry (Central Pennsylvania Section).  Pennsylvania State University, University Park, Pennsylvania.


Academic Record:  Stanford University, B.S., 1965; University of Washington, Ph.D., 1969.


Honors:  ACS Fellow, 2009; Presidential Award for Excellence in Academic Integration, Penn State, 1998; ACS Award for Computers in Chemistry, 1990; Barbara and Dean Martin Lecturer, University of South Florida, 2000; Archer Lecture in Organic and Medicinal Chemistry, Rensselear Polytechnic University, 2001; American Association for the Advancement of Science Fellow, 1987; Merck Award for Faculty Development, 1970.


Professional Positions (for past ten years):  Pennsylvania State University, Emeritus Professor, 2005 to date; Professor, 1978-05; Assistant Head for Undergraduate Education, 1995-04; Acting Department Head 1998-99.


Service in ACS National Offices: Council Policy Committee, 2012-present; Committee on Nominations and Elections, 2006-11; Committee on Publications, 1997-04, Committee Associate, 2005-08; Society Committee on Publications, 1991-97; Society Committee on Chemical Abstracts Service, 1982-90; Committee on Membership Affairs, Committee Associate, 1979;  Advisory Board, Journal of Chemical Information and Modeling, 2005-07; 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.


Service in ACS Offices:  Member of ACS since 1965.  Division of Computers in Chemistry:  Councilor, 1997-08, 1979-93, 1997-present; Alternate Councilor 1994-96.  Central Pennsylvania Section:  Secretary, 1971.


Member:  American Association for the Advancement of Science, Fellow.  ACS Divisions:  Analytical Chemistry; Chemical Education; Computers in Chemistry, and Professional Relations.


Related Activities:  Supervised 57 graduate chemistry degrees (19 M.S., 1 D.Ed., 37 Ph.D); co-author of general chemistry textbook Chemistry:  The Molecular Science, 4th Edition, Brooks/Cole; approximately 270 research publications; Editorial Advisory Board, Chemical & Engineering News, 2000 to 2004; Consultant to:  Los Alamos National Laboratory; Molecular Design, Ltd.; W.R. Grace; Beilstein Institute; Chemical Manufacturers Association; Chair, Organizing Committee, 3rd Symposium on Computer-Enhanced Analytical Spectroscopy, Snowbird, Utah, June, 1990; Gordon Research Conference on Computer Aided Drug Design, Chair, July 2005, Program Chair, July 2003; National Science Foundation, Program Director, Chemical Analysis, 1983-84; Analytica Chimica Acta, Editorial Board, 1977-88; ChemTracts, Analytical and Physical Chemistry, Contributing Scholar; Member-at-Large, Section Committee on Chemistry of the AAAS, 1999-03;



Patrick Lee


Patrick Lee is currently an Investigator at the Novartis Institute for Biomedical Research in the computational chemistry group in California focused on delivering antiviral and antibacterial drugs.

Prior to Novartis, Patrick was at Eli Lilly & Co in San Diego executing fragment strategies for various structurally enabled targets. Before Eli Lilly, Patrick was at SGX Pharmaceuticals. At SGX, he was a key contributor on a kinase project that delivered a compound that went to Phase I. 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 is an associate in the CPRC (committee on public relations and communications) and active in the California local section. 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 has been an alternate councilor for COMP since 2009.



Maria Nagan


Maria Nagan is a Professor and Chair of Chemistry at Adelphi University in Garden City, NY (2013-present). Previous to Adelphi, she was a Professor and Director for the Office of Student Research at Truman State University, a primarily undergraduate institution and honors college for the state of MO. Maria’s research uses both quantum mechanical methods and molecular dynamics simulations to better understand RNA structure and peptide-RNA recogition.


Maria earned her B.S. from Grinnell College in IA and performed quantum mechanical calculations on ketyl radical anion cyclizations. Maria then went on to earn her PhD with Chris Cramer at the University of Minnesota employing atomistic molecular dynamics simulations (AMBER) of transfer RNA molecules to rationalize differential aminoacylation bioactivity. She also spent a sabbatical working with Darrin York in 2008-2009.


Since becoming a faculty member, Maria has mentored 54 undergraduate students and 4 high school students. Of those, over half are women, 13 are from underrepresented groups and 35 have gone on to graduate or professional school. Maria has been a senior personnel in the MERCURY Consortium, headed by George Shields since 2003. When she was in the MO, she also participated in the Midwest Undergraduate Computational Chemistry Consortium (MU3C). Maria publishes her work with undergraduate student co-authors and her work has been funded by NSF, Research Corporation and PRF. She has been involved in various NSF-supported computational reviewing duties and guest organized the biological portion of the 51st Sanibel Symposium.


Over her career Maria has presented in COMP and brought students to regional and national ACS meetings. She would like to be more involved in COMP and most recently has volunteered to oversee the undergraduate COMP programming. As she has sucessfully argued for over $4 million in renovations for her own chemistry department, as COMP Councilor, Maria knows that she will be able to listen to the needs to the COMP division and argue for appropriate resources.


Terry Stouch


Terry Stouch is the current immediate past chair of COMP meaning he has 3 years’ experience as officer of COMP. Additionally, he has been participating in COMP Executive meetings for many years before that as a contributor to and financial supporter of COMP symposia. As chair he worked to reduce costs and engage current and new members. He has been an ACS and COMP member for 35 years and during that time has organized, chaired, and funded numerous COMP symposia on a variety of topics.   He has 30 years’ experience in pharmaceutical drug discovery research in both large pharmaceutical companies as well as biotech. His specialties include structure-based drug design, QSAR, force field development, and software design and development. He has consulted at length for the Protein Data Base and has served on hardware and software advisory committees for the Pacific Northwest National Laboratories. He is known for early studies in large-scale simulations of biological membranes. He has been Senior Editor-in-Chief of the Journal of Computer-Aided Molecular Design for 8 years and Editor-in-Chief for 6 years before that. He has been Adjunct Professor at the School of Pharmacy of the University of Kentucky, Duquesne University, and University of Maryland Baltimore. He is a AAAS Fellow and an IUPAC Fellow.