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Publications

#co-first author  *corresponding author

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  • Costa, G. J.; Liang, R*. Decrypting the Nonadiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome. ACS Cent. Sci. 2025, 11 (7), 1071-1082. DOI: 10.1021/acscentsci.5c00376. (PDF)

  • Pandey, A.; Costa, G. J.; Alam, M.; Poirier, B.*; Liang, R*. Development of Parallel On-the-Fly Crystal Algorithm for Reaction Discovery in Large and Complex Molecular Systems. J. Chem. Theory Comput. 2025, 21 (9), 4704-4717. DOI: 10.1021/acs.jctc.5c00324. PDF)

  • Bakhtiiari, A.; Liang, R*. Unraveling Solvent and Substituent Effects in the Photodynamics of Light-Dependent Microtubule Inhibitors for Cancer Phototherapy. J. Comput. Chem. 2025, 46 (7), e70076. DOI: https://doi.org/10.1002/jcc.70076. (PDF)

  • Wang, Y.; Xu, T.; Pandey, A.; Jin, S.; Yan, J. X.; Yuan, Q.; Zhang, S.; Wang, J.-Y.; Liang, R.*; Li, G*. Enantiopure Turbo Chirality Targets in Tri-Propeller Blades: Design, Asymmetric Synthesis, and Computational Analysis. Molecules 2025, 30 (3). DOI: 10.3390/molecules30030603. (PDF)

  • Rahman, A. U.; Wang, Y.; Xu, T.; Reddy, K. D.; Jin, S.; Yan, J. X.; Yuan, Q.; Unruh, D.; Liang, R.*; Li, G*. Discovery of Staircase Chirality through the Design of Unnatural Amino Acid Derivatives. Research 2024, 7, 0550. DOI: 10.34133/research.0550. (PDF)

  • Liang, R.*; Guan, L*. Atomic-Level Free Energy Landscape Reveals Cooperative Symport Mechanism of Melibiose Transporter. eLife 2024. DOI: 10.7554/elife.103421.1. (peer reviewed preprint) (PDF)

  • Xu, T.; Wang, Y.; Jin, S.; Rahman, A. U.; Yan, X.; Yuan, Q.; Liu, H.; Wang, J.-Y.; Yan, W.; Jiao, Y.; Liang, R.*; Li, G*. Amino Turbo Chirality and Its Asymmetric Control. Research 2024, 7, 0474. DOI: 10.34133/research.0474. (PDF)

  • Hariharan, P.; Bakhtiiari, A.; Liang, R.; Guan, L. Distinct roles of the major binding residues in the cation-binding pocket of the melibiose transporter MelB. J. Biol. Chem. 2024, 300 (7), 107427. DOI: https://doi.org/10.1016/j.jbc.2024.107427. (PDF)

  • Pandey, A.; Poirier, B.*; Liang, R*. Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space. J. Chem. Theory Comput. 2024, 20 (11), 4778-4789. DOI: 10.1021/acs.jctc.4c00292. (PDF)

  • Hariharan, P.; Shi, Y.; Katsube, S.; Willibal, K.; Burrows, N. D.; Mitchell, P.; Bakhtiiari, A.; Stanfield, S.; Pardon, E.; Kaback, H. R.; Liang, R.; Steyaert, J.; Viner, R.; Guan, L*. Mobile barrier mechanisms for Na+-coupled symport in an MFS sugar transporter. eLife 2024, 12, RP92462. DOI: 10.7554/eLife.92462. (Peer-reviewed and accepted research article) (PDF)

  • Costa, G. J.; Egbemhenghe, A.; Liang, R*. Computational Characterization of the Reactivity of Compound I in Unspecific Peroxygenases. J. Phys. Chem. B 2023, 127 (51), 10987-10999. DOI: 10.1021/acs.jpcb.3c06311. (PDF)

  • Costa, G. J.; Liang, R*. Understanding the Multifaceted Mechanism of Compound I Formation in Unspecific Peroxygenases through Multiscale Simulations. J. Phys. Chem. B 2023, 127 (41), 8809-8824. DOI: 10.1021/acs.jpcb.3c04589. (PDF)

  • Bakhtiiari, A.; Costa, G. J.; Liang, R*. On the Simulation of Thermal Isomerization of Molecular Photoswitches in Biological Systems. J. Chem. Theory Comput. 2023, 19 (18), 6484-6499. DOI: 10.1021/acs.jctc.3c00451. (PDF)

  • Liang, R.*; Bakhtiiari, A. Multiscale simulation unravels the light-regulated reversible inhibition of dihydrofolate reductase by phototrexate. J. Chem. Phys. 2022, 156 (24), 245102. DOI: 10.1063/5.0096349. (PDF)

  • Katsube, S.; Liang, R.*; Amin, A.; Hariharan, P.; Guan, L. Molecular Basis for the Cation Selectivity of Salmonella typhimurium Melibiose Permease. J. Mol. Biol. 2022, 434 (12), 167598. DOI: https://doi.org/10.1016/j.jmb.2022.167598. (PDF)

  • Liang, R.*; Bakhtiiari, A. Effects of Enzyme–Ligand Interactions on the Photoisomerization of a Light-Regulated Chemotherapeutic Drug. J. Phys. Chem. B 2022, 126 (12), 2382-2393. DOI: 10.1021/acs.jpcb.1c10819. (PDF)

  • Liang, R.*; Das, D.; Bakhtiiari, A. Protein confinement fine-tunes aggregation-induced emission in human serum albumin. Phys. Chem. Chem. Phys. 2021, 23 (46), 26263-26272, 10.1039/D1CP04577F. DOI: 10.1039/D1CP04577F. (PDF)

  • Liang, R*. First-Principles Nonadiabatic Dynamics Simulation of Azobenzene Photodynamics in Solutions. J. Chem. Theory Comput. 2021, 17 (5), 3019-3030. DOI: 10.1021/acs.jctc.1c00105. (PDF)

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Before joining Texas Tech University in 2020

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

  • Pinney MM, Mokhtari D, Akiva E, Yabukarski F, Sanchez DM, Liang R, Doukov T, Martinez TJ, Babbitt PC, & Herschlag D (2021) Parallel Molecular Mechanisms for Enzyme Temperature Adaptation. Science. 371, eaay2784

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

  • 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.

Department of Chemistry and Biochemistry, Texas Tech University
1204 Boston Avenue, Lubbock, Texas 79409

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