Publications

# : equal contribution

• Liang R. First-principles non-adiabatic dynamics simulation of azobenzene photodynamics in solutions. J. Chem. Theory Comput. 2021, 17 (5), 3019-3030.

• Liang R, Yu JK, Meisner J, Liu F, & Martinez TJ. Electrostatic Control of Photoisomerization in Channelrhodopsin 2. J. Am. Chem. Soc. 2021, 143, 5425-5437.

• Yu JK, Bannwarth C, Liang R, Hohenstein EG, Martínez TJ. Nonadiabatic Dynamics Simulation of the Wavelength-Dependent Photochemistry of Azobenzene Excited to the nπ* and ππ* Excited States. J. Am. Chem. Soc. 2020, 142 (49), 20680-20690.

• Pinney MM, Mokhtari D, Akiva E, Yabukarski F, Sanchez DM, Liang R, Doukov T, Martinez TJ, Babbitt PC, & Herschlag D. Parallel Molecular Mechanisms for Enzyme Temperature Adaptation. Science. 2020 (In Press)

• Yu JK, Liang R, Liu F, & Martínez TJ (2019) First-Principles Characterization of the Elusive I Fluorescent State and the Structural Evolution of Retinal Protonated Schiff Base in Bacteriorhodopsin. J. Am. Chem. Soc. 141(45):18193-18203.

• Watkins LC, Liang R, Swanson JMJ, DeGrado WF, & Voth GA (2019) Proton Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel. J. Am. Chem. Soc. 141(29):11667-11676.

• Liang R, Liu F, & Martínez TJ (2019) Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 2. J. Phys. Chem. Lett. 10(11):2862-2868.

• Liang R,# Cotton SJ,# Binder R,# Hegger R, Burghardt I, & Miller WH (2018) The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers. J. Chem. Phys. 149(4):044101. (Editor’s Pick, Cover Article)

• Cotton SJ, Liang R, & Miller WH (2017) On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics. J. Chem. Phys. 147:064112. (Editor’s Choice)

• Pinney MM, Natarajan A, Yabukarski F, Sanchez DM, Liu F, Liang R, Doukov T, Schwans JP, Martinez TJ, & Herschlag D (2018) Structural Coupling Throughout the Active Site Hydrogen Bond Networks of Ketosteroid Isomerase and Photoactive Yellow Protein. J. Am. Chem. Soc. 140(31):9827-9843.

• Liang R, Swanson JMJ, Wikström M, & Voth GA (2017) Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase. Proc. Natl. Acad. Sci. U. S. A. 114:5924-5929.

• Liang R, Swanson JMJ, Madsen JJ, Hong M, DeGrado WF, & Voth GA (2016) Acid activation mechanism of the influenza A M2 proton channel. Proc. Natl. Acad. Sci. U. S. A. 113:E6955-E6964.

• Liang R, Swanson JMJ, Peng Y, Wikström M, & Voth GA (2016) Multiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidase. Proc. Natl. Acad. Sci. U. S. A. 113(27):7420-7425.

• Lee S,# Liang R,# Voth GA, & Swanson JMJ (2016) Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins. J. Chem. Theory Comput. 12(2):879-891.

• Liang R, Li H, Swanson JMJ, & Voth GA (2014) Multiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel. Proc. Natl. Acad. Sci. U. S. A. 111(26):9396-9401.

• Liang R, Swanson JMJ, & Voth GA (2014) Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel. J. Chem. Theory Comput. 10(1):451-462.

• Choi TH,# Liang R,# Maupin CM, & Voth GA (2013) Application of the SCC-DFTB Method to Hydroxide Water Clusters and Aqueous Hydroxide Solutions. J. Phys. Chem. B 117(17):5165-5179.