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2020 – today
- 2023
[j10]Paween Mahinthichaichan
, Ruibin Liu, Quynh N. Vo, Christopher R. Ellis, Lidiya Stavitskaya, Jana Shen:
Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis. J. Chem. Inf. Model. 63(7): 2196-2206 (2023)- [j9]Aarion Romany, Ruibin Liu, Shaoqi Zhan, Joseph Clayton, Jana Shen:
Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases. J. Chem. Inf. Model. 63(8): 2483-2494 (2023) - [j8]Joseph Clayton, Vinícius Martins de Oliveira, Mohamed Fouad Ibrahim, Xinyuanyuan Sun, Paween Mahinthichaichan, Mingzhe Shen, Rolf Hilgenfeld, Jana Shen:
Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease. J. Chem. Inf. Model. 63(11): 3521-3533 (2023) - [j7]Ruibin Liu, Erik Antonio Vázquez-Montelongo, Shuhua Ma, Jana Shen:
Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads. J. Chem. Inf. Model. 63(15): 4912-4923 (2023) - 2022
- [j6]Jack A. Henderson, Jana Shen:
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II. J. Chem. Inf. Model. 62(1): 150-158 (2022) - 2021
- [j5]Shuhua Ma, Jack A. Henderson, Jana Shen:
Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin. J. Chem. Inf. Model. 61(1): 400-407 (2021)
2010 – 2019
- 2019
- [j4]Robert C. Harris, Jana Shen:
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations. J. Chem. Inf. Model. 59(11): 4821-4832 (2019) - [j3]Eun-Kyoung Kim, Jinyang Li, Mijeong Kang, Deanna L. Kelly, Shuo Chen, Alessandra Napolitano, Lucia Panzella, Xiaowen Shi, Kun Yan, Si Wu, Jana Shen, William E. Bentley, Gregory F. Payne:
Redox Is a Global Biodevice Information Processing Modality. Proc. IEEE 107(7): 1402-1424 (2019) - 2018
- [j2]Yandong Huang, Robert C. Harris, Jana Shen:
Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis. J. Chem. Inf. Model. 58(7): 1372-1383 (2018) - 2017
- [j1]Christopher R. Ellis, Cheng-Chieh Tsai, Fang-Yu Lin, Jana Shen:
Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor. J. Comput. Chem. 38(15): 1260-1269 (2017)
Coauthor Index
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