Publications

# : equal contribution

Liang R. First-principles non-adiabatic dynamics simulation of azobenzene photodynamics in solutions. J. Chem. Theory Comput. 2021 (In Press)
Liang R, Yu JK, Meisner J, Liu F, & Martínez TJ. Electrostatic Control of Photoisomerization in Channelrhodopsin 2. J. Am. Chem. Soc. 2021 (In Press)
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.