Newsletter - Vol. 2, No.3, Sept. 2011

NEWS from the Department of Chemistry and Biochemistry

Vol.2 No.3, September 2011

Editor: Jenny Takacs jtakacs1@umd.edu

Contents: Announcements, Honors and Awards, Contracts, Grants, Papers Published, Invited Presentations, Patents, What's New, Alumni News

Announcements

Michael Doyle and Andrei Vedernikov attended the 43rd International Chemistry Olympiad in Ankara, Turkey. They are co-chairs of the Scientific Committee for the 44th International Chemistry Olympiad (http://www.icho2012.org/) that will be held at the University of Maryland in July of 2012.

Lyle Isaacs and Jeffrey Davis are co-organizers of the International Symposium on Macrocyclic and Supramolecular Chemistry (ISMSC) to be held in the summer of 2013, the first time this meeting will be held in the U.S. since 2007. The ISMSC conference, which attracts 300-350 participants, brings together leaders in supramolecular chemistry that make contributions to the core areas of chemistry, biological chemistry, nanoscience and materials science.

Dr. Huapeng Huang, a senior research scientist with X-ray Optical Systems, Inc., arrived in June as a Visiting Research Professor for the Department of Chemistry and Biochemistry to begin work on the project "Development of an Online XRD Pharmaceutical Process Analyzer". This NIH funded SBIR project involves an important collaboration between the equipment manufacturer, the end-user from the pharmaceutical industry and academic science represented by X-ray Optical Systems (XOS), Bristol Meyers Squibb (BMS) and the X-ray Crystallographic Center (XCC) at the University of Maryland. Dr. Huang, a co-author on several patterns and recipient of many federal grants and awards, advances university-industry collaboration to the next level. Dr. Huang's current two year appointment is expected to last much longer due to very promising applications of the proposed technology for the pharmaceutical industry and also other fields such as polymers and metallurgy.

Undergraduate Beckman Scholars Taarika Babu (mentored by Zhihong Nie), Michael Hsu (mentored by John Fourkas) and Andrew Timmons (mentored by David Fushman) attended the 2011 Beckman Scholars and Beckman Young Investigator Symposium at the Arnold and Mabel Beckman Center of the National Academies of Sciences and Engineering, in Irvine, CA, August 11-13, 2011. Scholars were accompanied by David Fushman, Amy Mullin (Chair of the Executive Committee) and John Fourkas (Member of the Scientific Advisory Committee).

On August 1, Adjunct Professor and department alumnus Willie E. May became the Associate NIST Director for Laboratory Programs. Dr. May will have responsibility for oversight and direction of NIST's six laboratory programs, serve as the principal deputy to the NIST Director, and function as the Deputy Commerce Under Secretary for Standards and Technology.

Grants

Lyle Isaacs received a 3-year grant for $489,370 from the National Science Foundation for his proposal entitled "Templated Synthesis and Applications of Cucurbituril Type Receptors".

Daniel Falvey received a grant for $100,000 for his project "Photochemical Reduction of Carbon Dioxide using Organocatalysts" from the Petroleum Research Fund. Dr. Falvey also received a grant from the National Science Foundation in the amount of $407,311 for his project "Photorelease of Stable Molecules Through One- and Two-Photon Electron Transfer Mechanis"

Andrei Vedernikov received a grant for $456,000 from the National Science Foundation for his project "Novel M-C Functionalization Reactions in Aqueous and Hydrocarbon Media Involving M(II)/M(IV) Redox Couples (M = Pd, Pt).

Amy Mullin received a grant for her project entitled "Spinning Molecules into Reactive States with an Optical Centrifuge" from the National Science Foundation, for $571,900. Dr. Mullin also received a supplemental equipment grant for $90,700 from the Department of Energy for her project entitled "Dynamics of Activated Molecules".

Awards/Honors

Michael Zachariah is the 2011 recipient of the David Sinclair Award, presented by the American Association for Aerosol Research (AAAR), in recognition of the sustained excellence of his work in aerosol research and technology. Dr. Zachariah was also selected by the Committee for the A. James Clark School of Engineering to receive the Senior Faculty Research Award.

Lauren Graham, Ph.D. candidate w/ Sang Bok Lee was honored with a Best Poster Award in the Division of Colloid and Surface Chemistry at the 242nd National ACS Meeting in Denver, August 28 - September 1. Lauren was selected for her research entitled "Nanodetoxification: Reduction of target compounds with iron oxide nanoparticles."

Jie Zhou, a graduate student with the Herman Sintim group, was awarded the Mid-Atlantic Affiliate Predoctoral Fellowship, from the American Heart Association. Jie won this fellowship for her research entitled "Small Molecule Modulation of Bacterial Biofilms". The award carries a $23,000 a year payment for two years.

Raffaele Perrotta, a graduate student with Daniel Falvey, was awarded a Freshman Connection Lectureship and will teach Chemistry 135 this fall.

Mara Dougherty, a graduate student with Alice Mignerey, was awarded a Freshman Connection Lectureship and will teach Chemistry 131 this fall.

Five chemistry PhD. candidates have been awarded 2011-2012 Chemistry GAANN Fellowships. Each Fellowship carries an annual stipend up to $30,000 and an additional technology and travel allowance of $2500. The Fellowship Program is directed by Janice Reutt-Robey. Support for the GAANN Fellowship Program has been provided by a $525,000 grant from the Department of Education. The awardees are:

Lauren Graham, working w/ Sang Bok Lee on the development of silica nanotube reaction platforms for reductive toxin elimination and broad cytotoxicity investigations.

Romina Heymann, working w/ Daniel Falvey on the development of reversible photoacids and photobases with potential as UV addressable valves in micromechanical systems.

Maxim Ratnikov, working w/ Michael Doyle on the development of catalytic oxidation methodology and associated synthetic applications in drug development.

Christopher Sims, working w/ Bryan Eichhorn on the synthesis of bimetallic nanoparticles with controlled core-shell architectures for use as fuel-cell and energy-conversion catalysts.

Brendan Yonke, working w/ Larry Sita on the development of early transition metal catalysts with multiple metal-ligand bonds that can be used as green oxidants in industrial-scale synthetic processes.

Katherine Manfred, a senior student with John Fourkas, has been selected as one of three finalists for Best Chemistry Student, for the prestigious 2011 Science, Engineering & Technology Student of the Year (SET) Award. Katherine was selected for her work in "understanding the effects of moment of inertia on intermolecular dynamics." The SET Award winners will be announced on October 27, at a ceremony in Washington, D.C.

Julio Serrano, a senior student with Jeffrey Davis, was an "MIT Amgen-UROP Scholar" this summer with Steve Buchwald at MIT. Julio presented a poster on "C-­‐N cross-­‐coupling using Pd-­‐catalysts" to the MIT Chemistry Department.

Invited Presentations

Michael Doyle gave an invited lecture on "The Magic of Dirhodium" at the University of Regensburg in Regensburg, Germany, on July 25, 2011.

Emeritus Professor George Helz gave a keynote lecture entitled "Thioanions of the Heavier Metals and Metalloids; Three Geochemical Puzzles" at the Goldschmidt 2011 Conference in Prague, August 18, 2011. Dr. Helz will also present the Leonard A. Wood Lectures at Minnesota State University, entitled "Making Chlorine Greener" and "Environmental Chemistry in the Half Century since SILENT SPRING" on September 19. Leonard A. Wood, a long-time faculty member at Minnesota State, endowed this annual lecture series, which consists of one scientific lecture and one public lecture, as well as a radio interview.

John Fourkas gave invited lectures at the 12th International Symposium on Laser Precision Microfabrication on "Recent Developments in RAPID Photolithography" in Takamatsu, Japan, June 7-10, 2011, and also at the Gordon Conference on the Chemistry and Physics of Liquids on "Probing the Connections Between Structure and Dynamics of Confined and Interfacial Liquids with Experiments and Simulations" in Holderness, NH, July 25-29, 2011.

Christopher Jarzynski will teach a five-lecture course on nonequilibrium statistical physics at the Summer School on Statistical Physics of Complex and Small Systems, in Mallorca, Spain, September 19 - 23, 2011. Dr. Jarzynski will also give an invited talk at an exploratory workshop on "Nonequilibrium Fluctuation Relations in Quantum Systems" in Mallorca.

Lyle Isaacs presented a plenary lecture "Nor-seco-Cucurbit[n]uril Molecular Containers" at the International Conference on Cucurbiturils in Cambridge, UK, July 2011 and also an invited lecture at the International Conference on Calixarenes, on the same topic, in Tarragona, Spain, June 2011.

Dorothy Beckett organized a symposium entitled "Complementary Biophysical Methods: Adding value to Protein Structures" for the Congress of the International Union of Crystallography, in Madrid, Spain, August 22-30. Dr. Beckett presented a talk at the meeting entitled "Dynamic DNA Packaging Across Kingdoms: Chromatin & Beyond" in Asilomar, CA, July 5-8, 2011.

Millard Alexander gave invited lectures at the 2011 Conference on the Dynamics of Molecular Collisions, Snowbird UT, July, 2011, at the 11th Workshop on Quantum Reactive Scattering, Santa Fe, NM, July, 2011, and at the International Conference on Theoretical and High-Performance Computational Chemistry, Xi-An, China, August 12-14, 2011; Dr. Alexander also lectured on "Theoretical simulation of the relaxation of methylene in collisions with He" at the Symposium on Theoretical and Computational Chemistry at the Dalian Institute for Chemical Physics, in Dalian, China, August 16-19, 2011.

John Weeks gave an invited lecture "Screening, Structure and Simulation of Coulomb Systems: The Long and Short of It" at the Symposium on Theoretical and Computational Chemistry at the Dalian Institute for Chemical Physics, in Dalian, China, August 16-19, 2011.

David Fushman gave a keynote lecture at the international workshop "Ubiquitin-proteasome System Involvement in Protein Trafficking, Stability and Fate", at the Technion, Israel, on June 14. Dr. Fushman also gave an invited lecture at the Ubiquitin Drug Discovery & Diagnostics conference in Philadelphia, July 11, 2011.

Ph.D. student Nicholas Sharp, co-advised by Alice Mignerey and Bill McDonough in Geology, was selected as a presider of the "Young Investigators Research in Nuclear and Radiochemistry" session, in the Division of Nuclear Chemistry and Technology at the 242nd ACS National Meeting in Denver, August 28 - September 1, 2011.

Papers Published

Wang, X.; Weigl, C.; Doyle, M. P. "Solvent Enhancement of Reaction Selectivity: A Unique Property of Cationic Chiral Dirhodium Carboxamidates" J. Am. Chem. Soc. 2011, 133, 9572-9579.

Jaber, D. M.; Burgin, R. N.; Hepler, M.; Zavalij, P.; Doyle, M. P. "Control of Selectivity in the Generation and Reactions of Oxonium Ylides" Chem. Commun. 2011, 47, 7623-7625.

Doyle, M. P.; Shabashov, D.; Zhou, L.; Zavalij, P. Y.; Welch, C.; Pirzada, Z. "Does an Axial Propeller Shape on a Dirhodium(III,III) Core Affect Equatorial Ligand Chirality?" Organometal. 2011, 30, 3619-3627.

Xu, X.; Doyle, M. P. "Enantiomer Recognition of Amides by Chiral Dirhodium(II) Carboxamidates" Inorg. Chem. 2011, 50, 7610-7617.

Driscoll, M. K.; Fourkas, J. T.; Losert, W. "Local and global measures of shape dynamics," Phys. Biol. 2011, 8, 055001.

Coasne, B.; Fourkas, J. T. "Structure and Dynamics of Benzene Confined in Silica Nanopores," J. Phys. Chem. C 2011, 115, 15471 - 15479.

Potoyan, D.; Papoian, G. A. "Energy Landscape Analyses of Disordered Histone Tails Reveal Special Organization of Their Conformational Dynamics" J Am Chem Soc, 2011, 133, 7405-7415.

Perrotta, R. R.; Winter, A. H.; Coldren, W. H.; Falvey, D. E. "The 2-(3,5-Dinitrophenyl)-1,3-dithiane Carbanion: A Benzylic Anion with a Low Energy Triplet State" J. Am. Chem. Soc. 2011, accepted Aug. 26, 2011, DOI: 10.1021/ja204711a

Downing, D. O.; Zavalij, P.; Eichhorn, B. W. "Dynamic properties of the fluxional Rh₂H(μ-PPh₂)₂(PPh₃)₃^-1 complex" Inorg. Chem. Acta. 2011, 375(1), 329-332.

Baykoucheva, S. "Comparison of the contributions of CAPLUS and MEDLINE to the performance of SciFinder Scholar in retrieving the drug literature" Issues in Science & Technology Librarianship 66 (summer) 2011. http://www.istl.org/11-summer/refereed1.html

Baykoucheva, S. "A new reality for academic chemistry librarians: An Interview with Grace Baysinger" Chemical Information Bulletin. 63(3), 2011. http://bulletin.acscinf.org/node/211

Christopher Jarzynski wrote an invited commentary entitled "Out of equilibrium" that appeared in the August 2011 issue of the journal Nature Physics.

Berlin, K.; O'Leary, D. P.; Fushman, D. "Fast Approximations of the Rotational Diffusion Tensor and their Application to Structural Assembly of Molecular Complexes", Proteins: Structure, Function, and Bioinformatics. 2011 79, 2268-2281.

Bornet, A.; Ahuja, P.; Sarkar, R.; Fernandes, L.; Hadji, S.; Lee, S. Y.; Haririnia, A.; Fushman, D.; Bodenhausen, G.; Vasos, P. R. "Long-Lived States to Monitor Protein Unfolding by Proton NMR", ChemPhysChem. 2011. Published online: 31 Aug 2011. DOI: 10.1002/cphc.201100365. Selected to be featured on the front cover of ChemPhysChem, Issue 15/2011.

What's New

We have a new 600-MHz Varian-Agilent NMR spectrometer in room B-0117 of the Chemistry Building. Installation was completed at the end of July, and the UPS and air-handling systems will be completed in September. While the instrument belongs to FDA, it's location on campus is part of the concept of shared instrumentation that originally brought a 400-MHz NMR spectrometer into the department in 1997. The new NMR spectrometer, with its robot sample changer, will augment the Bruker 600-MHz NMR spectrometer to provide the department with highly capable NMR instrumentation. Members of the department are welcome to use the new spectrometer at those times when it is not devoted to the analysis of FDA samples. The new spectrometer will also augment the department's capability in the determination of NMR spectra for outside customers. Prospective operators are invited to contact Eugene Mazzola to obtain time on the new instrument.

Welcome to Nakul Sathyanarayana, the new I.T. Assistant in the OWL Computing Lab (room 3222A). Nakul is a second year Systems Engineering graduate student, and can be reached through the group email chem-it@umd.edu.

Best wishes to Danette Boone who has accepted another position on campus and has resigned as Grants and Contracts Coordinator.

Congratulations to Ellen Guloy on her promotion to the new Grants and Contracts Coordinator.

News from the White Memorial Chemistry Library: A summer renovation which included removing shelves, adding tables and electrical outlets, has created 18 more workstations, and will allow for more laptop use. These improvements will help to better serve the more than 150,000 visits the Library receives each year.

Philip Kijak, a Department of Chemistry and Biochemistry Ph.D graduate (advisor George Helz) is the Director of the Division of Residue Chemistry at the FDA. Dr. Kijak's group has released a study of arsenic levels in chicken which has resulted in FDA action. Read more at: http://www.fda.gov/AnimalVeterinary/SafetyHealth/ProductSafetyInformation/ucm258313.htm

In Memoriam

Dr. William J. Sonnefeld, consultant and chemist, age 57, died on June 21, 2011, in Victor, NY. Bill attended St. Jude's Catholic Elementary School in Rockville, Md. and Our Lady of Good Counsel High School in Wheaton, Md. He received his bachelor's and doctorate degrees from the University of Maryland, College Park, and did his thesis research at the National Bureau of Standards, now NIST, with Dr. Willie E. May. Bill was employed by Eastman Kodak in Rochester for 22 years as a research chemist, where he co-authored two patents. After leaving Kodak, he became a consultant working primarily for medical device companies.