Jana Shen

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 10

Top Topics

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

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) (2023)
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) (2023)
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) (2023)
Ruibin Liu, Erik A. 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) (2023)
Jack A. Henderson, Jana Shen
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II. J. Chem. Inf. Model. 62 (1) (2022)
Shuhua Ma, Jack A. Henderson, Jana Shen
Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin. J. Chem. Inf. Model. 61 (1) (2021)
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) (2019)
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) (2019)
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) (2018)
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) (2017)