| 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, 2010 | 174 | 2010 |
| 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, 2015 | 95 | 2015 |
| 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 113 (27), 7420-7425, 2016 | 77 | 2016 |
| 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 | 70 | 2012 |
| 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 | 58 | 2007 |
| Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation JG Nelson, Y Peng, DW Silverstein, JMJ Swanson Journal of chemical theory and computation 10 (7), 2729-2737, 2014 | 46 | 2014 |
| 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, 2009 | 42 | 2009 |
| 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 | 36 | 2008 |
| OpenMSCG: A software tool for bottom-up coarse-graining Y Peng, AJ Pak, AEP Durumeric, PG Sahrmann, S Mani, J Jin, TD Loose, ... The Journal of Physical Chemistry B 127 (40), 8537-8550, 2023 | 32 | 2023 |
| 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 | 31 | 2008 |
| 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 | 24 | 2014 |
| 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 | 22 | 2012 |
| 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 | 2015 |
| 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 | 14 | 2015 |
| 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 | 14 | 2014 |
| 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 …, 2012 | 11 | 2012 |
| Tracking longitudinal rotation of silicon nanowires for biointerfaces YV Lee, D Wu, Y Fang, Y Peng, B Tian Nano Letters 20 (5), 3852-3857, 2020 | 10 | 2020 |
| Molecular dynamics simulation of complex reactivity with the rapid approach for proton transport and other reactions (RAPTOR) software package S Kaiser, Z Yue, Y Peng, TD Nguyen, S Chen, D Teng, GA Voth The Journal of Physical Chemistry B, 2024 | 5 | 2024 |
| Skyway: A Seamless Solution for Bursting Workloads from On-Premises HPC Clusters to Commercial Clouds Y Peng, J Skone, C Christ, H Runesha Practice and Experience in Advanced Research Computing, 1-5, 2021 | 3 | 2021 |
| Correction to Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation JG Nelson, Y Peng, DW Silverstein, JMJ Swanson Journal of Chemical Theory and Computation 14 (2), 1169-1169, 2018 | | 2018 |
