Dr. Yuxing Peng

Email: yuxing@uchicago.edu

Qualifications

2014 Ph.D., The University of Chicago, USA

Publications (Selected)

1. Well-ordered structure at ionic liquid/rutile (110) interface, L Liu, S Li, Z Cao, Y Peng, G Li, T Yan, XP Gao, The Journal of Physical Chemistry C 111 (33), 12161-12164 (2007).
2. Molecular Dynamics Simulation of LiTFSI− Acetamide Electrolytes: Structural Properties, S Li, Z Cao, Y Peng, L Liu, Y Wang, S Wang, JQ Wang, T Yan, XP Gao, The Journal of Physical Chemistry B 112 (20), 6398-6410 (2008).
3. Chemical dynamics simulation of Ne atom scattering off a squalane surface, Y Peng, L Liu, Z Cao, S Li, OA Mazyar, WL Hase, T Yan, The Journal of Physical Chemistry C 112 (51), 20340-20346 (2008).
4. Molecular dynamics simulation of fullerene C60 in ethanol solution, Z Cao, Y Peng, S Li, L Liu, T Yan, The Journal of Physical Chemistry C 113 (8), 3096-3104 (2008).
5. Mechanism of fast proton transport along one-dimensional water chains confined in carbon nanotubes, Z Cao, Y Peng, T Yan, S Li, A Li, GA Voth, Journal of the American Chemical Society 132 (33), 11395-11397 (2008).
6. Expanding the view of proton pumping in cytochrome c oxidase through computer simulation, Y Peng, GA Voth, Biochimica et Biophysica Acta (BBA)-Bioenergetics 1817 (4), 518-525 (2012).
7. Extending parallel scalability of LAMMPS and multiscale reactive molecular simulations, Y Peng, C Knight, P Blood, L Crosby, GA Voth, Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment (2012).
8. Computationally efficient multiconfigurational reactive molecular dynamics, T Yamashita, Y Peng, C Knight, GA Voth, Journal of chemical theory and computation 8 (12), 4863-4875 (2012).
9. Highly parallel proton transport simulations on Blue Gene/Q, AW Lange, G Nelson, C Knight, Y Peng, GA Voth, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 245 (2013).
10. Proton transport under external applied voltage, Z Cao, R Kumar, Y Peng, GA Voth, The Journal of Physical Chemistry B 118 (28), 8090-8098 (2014).
11. Multiscale reactive molecular dynamics for absolute p K a predictions and amino acid deprotonation, JG Nelson, Y Peng, DW Silverstein, JMJ Swanson, Journal of chemical theory and computation 10 (7), 2729-2737 (2014).
12. Path Integral Coarse-Graining Replica Exchange Method for Enhanced Sampling, Y Peng, Z Cao, R Zhou, GA Voth, Journal of chemical theory and computation 10 (9), 3634-3640 (2014).
13. Hydrated excess protons can create their own water wires, Y Peng, JMJ Swanson, S Kang, R Zhou, GA Voth, The Journal of Physical Chemistry B 119 (29), 9212-9218 (2014).
14. Ion transport through ultrathin electrolyte under applied voltages, Z Cao, Y Peng, GA Voth, The Journal of Physical Chemistry B 119 (24), 7516-7521 (2015).
15. Hydrated proton structure and diffusion at platinum surfaces, Z Cao, R Kumar, Y Peng, GA Voth, The Journal of Physical Chemistry C 119 (26), 14675-14682 (2015).
16. Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase, R Liang, JMJ Swanson, Y Peng, M Wikström, GA Voth, Proceedings of the National Academy of Sciences, 201601982 (2016).