Group News

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September 2017

  • Trevor Heinzmann joined the group as an undergraduat student. Welcome Trevor!


  • August 2017

  • Yifan Sun joined the group as a graduat student. Welcome Yifan!


  • June 2017

  • Congratulations to Zheng, who successfully defended his master thesis in June!


  • May 2017

  • Congratulations to Hao, who successfully defended his master thesis on May 5, 2017!


  • April 2017


  • Peng gave an invited seminar in the symposium "Allosteric interactions and regulation of complex biomolecular systems: From proteins to cell signaling" at the 253rd ACS National Meeting, San Francisco, CA, April 2-6, 2017


  • March 2017

  • Peng gave an invited seminar in the BioMath Monthly Seminar Series of SMU, March 6th, 2017


  • January 2017

  • Peng gave an invited seminar in the ACS DFW 4th Young Investigators Symposium, University of Texas Dallas, Dallas, TX, January 28, 2017
  • Peng gave an invited seminar in the Department of Chemistry, Southeastern Louisiana University, Hammond, LA, January 20, 2017




  • December 2016

  • Peng gave an invited seminar in the Department of Chemistry, University of North Texas, Denton, TX, December 2, 2016


  • November 2016

  • Peng gave an invited seminar in the Department of Chemistry and Biochemistry, Baylor University, Waco, TX, November 18, 2016.
  • Peng gave two oral presentations at the ACS Southwest Regional Meeting (SWRM), Galveston, TX, November 12, 2016.


  • October 2016

  • Peng's application for American Chemical Society Petroleum Research Fund (ACS PRF) Doctoral New Investigator (DNI) Grants was approved!


  • July 2016

  • Peng gave a presentation in College of Chemistry, Peking University, P. R. China, July 26, 2016.


  • June 2016



    April 2016

  • Peng gave a presentation titled "Bolstering Antibiotics: How to Fight Superbugs and Conquer Drug Resistance" as part of Inside SMU 2016 on April 16th.
  • Peng gave a departmental seminar at SMU Math Department on April 7th.


  • March 2016

  • Peng visited Wichita State Univeristy in Kanasa to give a seminar in Chemistry Department on March 9th.
  • Peng was selected as one of the four recipients of Dean’s Research Council grants to fund our research titled as "Extending the Protein Evolution Paradigm to Combat Antibiotic Drug Resistance"!
  • All of our graduate students, Zheng Dong, Li Shen, Feng Wang, Hao Xu, and Hongyu Zhou presented posters during 26th Austin Symposium on Molecular Structure and Dynamics at Dallas, March 5-7, 2016!


  • February 2016

  • Mark Honrales gave an oral presentation about his research of human P-glycoprotein on in SMU Engaged Learning Symposium, February 12! Great job, Mark!
  • Shilpa Kudva gave an oral presentation about her research of beta-lactamase enzymes on February 10, SMU Research Day! Great job, Shilpa!


  • January 2016

  • Feng Wang and Zheng Dong joined the group as graduat students. Welcome Feng and Zheng!




  • November 2015

  • Peng gave an oral presentation at the ACS Southwest Regional Meeting (SWRM), Memphis, TN, November 7, 2015.


  • August 2015

  • Li Sheng and Hao Xu joined the group as graduat students. Welcome Hao and Li!


  • July 2015

  • Professor Qin Huang from China will be visiting our group as a visiting scholar for one year. Welcome Qin!


  • May 2015

  • Peng was selected to receive Ralph E. Powe Junior Faculty Enhancement Award. He is one of 35 awardees among 134 applicants from 115 universities.


  • February 2015

  • Check out Jenna's presentation about Computational Simulation of Unimolecular Micelles as SMU Summer Research Fellow, on October 24, 2014 in fall Engaged Learning Symposium on youtube!


  • January 2015

  • Congratulations to Shilpa! Her research project “The Evolution of Beta-Lactamase Enzymes” has been approved and funded by SMU Engaged Learning program!
  • Congratulations to Joon for being selected to give a poster AND oral presentation about his work in nitric oxide (NO) autoxidation on the next SMU Research Day, Wednesday, February 25, 2015!
  • Our collaborative paper about chemiluminescent with Professors Lippert's and Bauer's groups was accepted and currently in press on Chemical Science (Impact factor 8.6). Among coauthors from our group, Catherine Jiang is a high school student. Joon Yong Moon is an undergraduate student.




  • December 2014

  • Congratulations to Yao, who successfully defended her master thesis on December 4, 2014!
  • Our first protein allostery paper about a novel simulation approach (rigid residue scan) developed in our group was just accepted by J. Phys. Chem. A: link


  • November 2014

  • Peng was awarded Sam Taylor Fellowship.
  • Rob gave an oral presentation at the ACS Southwest Regional Meeting (SWRM), Fort Worth, TX on November 22: “Using Rigid Body Molecular Dynamics to Explore Key Residues of Protein Allostery”.
  • Joon presented a poster about his research at the ACS Southwest Regional Meeting (SWRM), Fort Worth, TX on November 21: “Computational Investigation of Nitric Oxide Autoxidation Intermediates: N2O4 and N2O3”.
  • Peng gave an oral presentation at the ACS Southwest Regional Meeting (SWRM), Fort Worth, TX on November 19: “Application of rigid body dynamics in free energy simulation and protein allostery”.
  • Peng gave a seminar in the Department of Chemistry at the Texas Christian University on November 13: “Computational Enzymology: QM/MM, Free Energy and Allostery”.


  • October 2014



    September 2014

  • Jenna Kleiman was selected as SMU Summer Research Assistant Fellowship for her joint research project with Professor David Son about unimolecular micelles simulation using CHARMM. Congratulations!


  • August 2014

  • Hongyu Zhou joined the group as a graduat student. Welcome Hongyu!


  • July 2014

  • Congratulations to Rob who became a dad on July 22.
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    June 2014

  • The group had a great time at Burleson Park close to SMU on June 12. Check it out on facebook.
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    May 2014

  • Congratulations to Mark Honrales, Jenna Kleiman, Shilpa Kudva, Joon Yong Moon, and Phuong Nguyen for being selected as SMU Summer Research Assistantships. Jenna will work on a joint project with Professor David Son. Shilpa will work on a joint project with Professor John Buynak. We also congratulate Camille Biard for being selected as a SMU Hamilton Summer Research Scholar.


  • March 2014



    February 2014



    January 2014

  • Peng presented a poster at DFW Young Investigator's Symposium on January 25, at the University of Texas at Arlington. Camille, Joonyong, Rob, and Yazen also attended the symposium.
  • Yazen has been invited to present his Engaged Learning presentation to the Engaged Learning Advisory Council on January 29 during their meeting.
  • Camille will present her work on chemiluminescence at the annual SMU Research Fair, between 10:30am 12:30pm on Feb. 26th in the Hughes-Trigg Forum.
  • Yazen will present his work on nitric oxide in the Spring Engaged Learning Symposium (Thu, Feb 6, 2014 at 9:10am in Hughes-Trigg Forum).
  • Both Camille's and Mark's applications for a research project in our group were approved and funded by SMU Engaged Learning program! Congratulations, Camille and Mark!
  • Tao research group's computational allocation at Texas Advanced Computing Center (TACC) was increased to 300,000 hours of supercomputing times.
  • Rob Kalescky joined the group as a postdoctoral researcher. Welcome Rob!
  • Shilpa Kudva joined the group. Welcome Shilpa!




  • December 2013

  • We held our first group lunch on 20th at Cisco Grill!


  • November 2013

  • Shilpa Kudva will join the group next semester. Welcome Shilpa!
  • Jong Yong Moon joined the group. Welcome Jong!


  • October 2013

  • Congratulations to Profs. Martin Karplus, Michael Levitt and Arieh Warshel as the 2013 Nobel laureates in Chemistry. Their theoretical and methodology development work in computational chemistry and biology has made our research in computational enzymology possible!
  • Phuong Nguyen joined the group. Welcome Phuong!
  • Mark Honrales joined the group. Welcome Mark!


  • September 2013

  • Camille Biard and Ashleigh Miller joined the group as joint undergraduate researchers with Prof. Alex Lippert. Welcome Camille and Ashleigh!
  • Yazen's application for a research project in our group was approved and funded by SMU Engaged Learning program! Congratulations, Yazen!
  • Yazen Abusad joined the group as an undergraduate researcher. Welcome Yazen!
  • Tao research group was rewarded 100,000 hours of supercomputing times from Texas Advanced Computing Center (TACC).
  • Yao just arrived at the campus from China. We welcome her to the group.


  • August 2013

  • Peng will help to organize the 25th Austin Symposium on Molecular Structure and Dynamics at Dallas, March 1-4, 2014.
  • The incoming graduate student, Yao Zhang, will join the group in the Fall semester, 2013. Welcome Yao!
  • Robert Kalescky will join the group as a postdoctoral researcher soon. Welcome Rob!
  • Peng started his position at SMU in August 2013.

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