Jana Shen

According to our database, Jana Shen authored at least 10 papers between 2017 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2023

Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads.

Ruibin Liu, Erik Antonio Vázquez-Montelongo, Shuhua Ma, Jana Shen

J. Chem. Inf. Model., August, 2023

Integrative Approach to Dissect the Drug Resistance Mechanism of the H172Y Mutation of SARS-CoV-2 Main Protease.

Joseph Clayton, Vinícius Martins de Oliveira, Mohamed Fouad Ibrahim, Xinyuanyuan Sun, Paween Mahinthichaichan, Mingzhe Shen, Rolf Hilgenfeld, Jana Shen

J. Chem. Inf. Model., June, 2023

Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases.

Aarion Romany, Ruibin Liu, Shaoqi Zhan, Joseph Clayton, Jana Shen

J. Chem. Inf. Model., April, 2023

Structure-Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis.

Paween Mahinthichaichan, Ruibin Liu, Quynh N. Vo, Christopher R. Ellis, Lidiya Stavitskaya, Jana Shen

J. Chem. Inf. Model., April, 2023

2022

Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II.

Jack A. Henderson, Jana Shen

J. Chem. Inf. Model., 2022

2021

Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin.

Shuhua Ma, Jack A. Henderson, Jana Shen

J. Chem. Inf. Model., 2021

2019

Redox Is a Global Biodevice Information Processing Modality.

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

Proc. IEEE, 2019

GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations.

Robert C. Harris, Jana Shen

J. Chem. Inf. Model., 2019

2018

Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis.

Yandong Huang, Robert C. Harris, Jana Shen

J. Chem. Inf. Model., 2018

2017

Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor.

Christopher R. Ellis, Cheng-Chieh Tsai, Fang-Yu Lin, Jana Shen

J. Comput. Chem., 2017