Jana Shen

11 papers Journal 11
YearRankTypeTitle / Venue / Authors
2025 J jnl
Recent Developments in Amber Biomolecular Simulations.
J. Chem. Inf. Model.
David A. Case, David S. Cerutti, Vinícius Wilian D. Cruzeiro, Thomas A. Darden, Robert E. Duke, Mahdieh Ghazimirsaeed, George M. Giambasu, Timothy J. Giese, Andreas W. Götz, Julie A. Harris, Koushik Kasavajhala, Tai-Sung Lee, Zhen Li, Charles Lin, Jian Liu, Yinglong Miao, Romelia Salomón-Ferrer, Jana Shen, Ryan Snyder, Jason M. Swails, Ross C. Walker, Jinan Wang, Xiongwu Wu, Jinzhe Zeng, Thomas E. Cheatham III, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Jr.
2023 J jnl
Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases.
J. Chem. Inf. Model.
Aarion Romany, Ruibin Liu, Shaoqi Zhan, Joseph Clayton, Jana Shen
2023 J jnl
Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease.
J. Chem. Inf. Model.
Joseph Clayton, Vinícius Martins de Oliveira, Mohamed Fouad Ibrahim, Xinyuanyuan Sun, Paween Mahinthichaichan, Mingzhe Shen, Rolf Hilgenfeld, Jana Shen
2023 J jnl
Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads.
J. Chem. Inf. Model.
Ruibin Liu, Erik Antonio Vázquez-Montelongo, Shuhua Ma, Jana Shen
2023 J jnl
Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis.
J. Chem. Inf. Model.
Paween Mahinthichaichan, Ruibin Liu, Quynh N. Vo, Christopher R. Ellis, Lidiya Stavitskaya, Jana Shen
2022 J jnl
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II.
J. Chem. Inf. Model.
Jack A. Henderson, Jana Shen
2021 J jnl
Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin.
J. Chem. Inf. Model.
Shuhua Ma, Jack A. Henderson, Jana Shen
2019 J jnl
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations.
J. Chem. Inf. Model.
Robert C. Harris, Jana Shen
2019 J jnl
Redox Is a Global Biodevice Information Processing Modality.
Proc. IEEE
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
2018 J jnl
Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis.
J. Chem. Inf. Model.
Yandong Huang, Robert C. Harris, Jana Shen
2017 J jnl
Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor.
J. Comput. Chem.
Christopher R. Ellis, Cheng-Chieh Tsai, Fang-Yu Lin, Jana Shen