The COMP Image Competition

One of the most powerful aspects of computational chemistry, biochemistry, and structural biology is the ability to create stunning images of our work. Our images are able to explain complex ideas and allow non-computational scientists the ability to understand our research. To highlight this aspect of the computational science, the COMP Division of ACS and NVIDIA sponsors the COMP Image Competition.

The winning image will graced COMP's @acsCOMPprog's twitter header.

Criteria and Prize

The COMP Programming Board selected the winning image and award the creator complimentary registration to a future ACS National Meeting along with NVIDIA graciously providing the winner a NVIDIA GPU of their choice.

The image must be created and submitted by an Undergraduate Student, Graduate Student or Post Doc that is a member of the ACS and the COMP Division. Additionally, the image must be original work and cannot have been used in a previous publication (e.g., article image, Table of Contents image, or journal cover image).

Emilio Xavier Esposito, PhD organized the COMP Image Competition.

Previous COMP Image Competition Winners

Spring 2013 Brochure Image - New Orleans, Louisiana

About the cover image. The image is a representation of the atomic structure of the β-NaLaF4 super cell floating on a section of its diffuse single crystal diffraction honeycomb pattern. The structure view is oriented around a central La column (green) connected to three strictly alternating Na – La (yellow – red) and three strictly alternating Na – void (orange – white) through a fluorine framework (turquoise) allowing variations of the occupation sequence in next neighbor columns. Rare earth doped members of this family of compounds show light up-conversion capability used for applications in LED display devices and labels for immunoassays.. The image was created using ParaView for the diffuse X-Ray diffraction pattern background and CrystalMaker for the β-NaLaF4 super cell; ZODS (Zürich Oak Ridge Disorder Simulation) is used for local structure analysis.

About the cover image artist, Tara Michels-Clark. Tara received her BS in Mathematics and a minor in Physics from King College and a MS in Mathematics from East Tennessee State University. She taught undergraduate Mathematics for five years at Nashville State Community College and Middle Tennessee State University until 2009, before pursuing a PhD in Theoretical Physical Chemistry with a minor in computational sciences at the University of Tennessee, Knoxville. She is jointly mentored by Robert Harrison (UTK), Christina Hoffmann (Spallation Neutron Source, ORNL) and collaborating with the University of Zürich, University of Bern and ETH Zürich. Tara’s PhD research focuses on “Employing high performance computing for structure elucidation of locally disturbed crystalline materials using Monte Carlo crystal modeling and evolutionary algorithms” and is funded by the Oak Ridge National Laboratory, supported by the Division of Scientific User Facilities, Office of Basic Energy Sciences, US Department of Energy, under contract DE-AC05-00OR22725 with UT Battelle, LLC. and the Swiss National Science Foundation. Connect with Tara on LinkedIn (direct link to her public LinkedIn page).

Fall 2012 Brochure Image - Philadelphia, Pennsylvania

About the cover image. The image is a snapshot from a molecular dynamics simulation for the study of lysozyme (PDB ID: 1gxv) proteins adsorption on high-density polyethylene material surface. We compare our simulation results with those obtained by our experimental group in order to tune and validate current CHARMM force field for the accurate representation of protein adsorption behavior. Understanding of molecular-level details accompanying protein adsorption is fundamental in many applications ranging from the design of biocompatible surface chemistry of implant materials in the biomedical engineering field, to the design of effective decontamination strategies in the area of biodefense. The image was generated using CHARMM molecular dynamics software package and Chimera software. The project is funded by DTRA.

About the cover image artist, Tigran Abramyan. Tigran earned a MPharm from First Moscow State Medical University in 2007 and later a MS in Drug Discovery (Pharmaceutics & Biochemistry) from University College London’s School of Pharmacy in 2009. Tigran is pursuing his PhD at Clemson University’s Department of Bioengineering in the laboratory of Professor Robert A. Latour. His PhD research is focused on the "Computational study of molecular mechanisms mediating protein adsorption, desorption and decontamination on environmental material surfaces." Connect with Tigran on LinkedIn (direct link to his public LinkedIn page).

Spring 2012 Brochure Image - San Diego, California

About the cover image. This image is a G-protein-coupled chemokine receptor, CXCR4 (PDB ID: 3odu), and is implicated in HIV-1 infection and cancer metastasis. CXCR4 is embedded within a lipid bilayer in an aqueous environment. This images was created using Visual Molecular Dynamics (VMD).

About the cover image artist, Thuy Hien Nguyen. Thuy earned her Chemistry BS in 2004 at the University of the Sciences in Philadelphia (USciences). She has continued her education as a PhD student in computational chemistry, also at USciences, under the tutelage of Professor Preston B Moore. Thuy’s research is funded by NASA’s Harriet Jenkins Pre-doctoral Fellowship. Upon graduation, Thuy plans on sharing her scientific knowl- edge by working in the area of Science, Technology, Engineering and Mathematics (STEM).

Fall 2011 Brochure Image - Denver, Colorado

About the cover image. The kinase domain of phosphoinositide 3-kinase (PI3Kα) harboring an inhibitor (PDBid 2rd0). The key binding residues are rep- resented as sticks, the inhibitor is represented in filling space model surrounded by mesh surface and the protein is represented in ribbon model. The complex was rendered using PYMOL v0.99.

About the cover image artist, Dima A Sabbah. Dima earned her BS in Pharmacy at the University of Jordan in 1996 and later earned her MS in Pharmaceutical Sciences at the University of Jordan in 2003. Presently, Dima is pursuing her PhD in Pharmaceutical Sciences at the University of Nebraska Medical Center in the laboratories of Professor Jonathan Vennerstrom (UNMC) and Professor Haizhen Zhong at the University of Nebraska at Omaha. Dima's PhD research project includes the computational study and inhibitor design of PI3Kα and the protonation state assignment of β-secretase’s binding pocket. Dima has been an ACS and COMP Member since 2007. Connect with Dima on LinkedIn (direct link to her public LinkedIn page).

Spring 2011 Brochure Image - Anaheim, California

About the cover image. Human mitochondrial transcription termination factor-1 (MTERF1, grey, MSMS surface) is bound to its target sequence of mitochondrial DNA. Distortion of the mtDNA by MTERF1 can be seen in the unwinding of the mtDNA backbone (yellow ribbons), and flipping of the central bases (red licorice pyrimidines, blue licorice purines). The crystal structure was published by the Miguel Garcia-Diaz laboratory (Yakubovskaya, E., et al. Cell, 141(6) p982-993, 2010; PDBid: 3mva). The complex was rendered using VMD1.8.7, the protein surface was constructed using the MSMS plugin and Raytraced with POV-Ray3.62.

About the cover image artist, Kevin Eduard Hauser. Kevin is a native Floridian who earned his BS in Chemistry at the University of Florida in 2008. As a senior undergraduate in the Quantum Theory Project, he worked in the laboratory of Professor Adrian Roitberg. As a post-baccalaureate, he researched coupled cluster theory in the laboratory of Professor Rodney J. Bartlett. Presently, Kevin is pursuing his PhD at Stony Brook University in the laboratory of Professor Carlos Simmerling. Kevin has been an ACS and COMP Member since 2009. Connect with Kevin on LinkedIn (direct link to his public LinkedIn page).