List of works - Jana Shen

A Proof-of-Concept Inhibitor of Endothelial Lipase Suppresses Triple-Negative Breast Cancer Cells by Hijacking the Mitochondrial Function

scientific article published in 2022

Alternative proton-binding site and long-distance coupling in Escherichia coli sodium-proton antiporter NhaA

scientific article published on 24 September 2020

Assessing Lysine and Cysteine Reactivities for Designing Targeted Covalent Kinase Inhibitors

scientific article published on 16 April 2019

Assessment of Proton-Coupled Conformational Dynamics of SARS and MERS Coronavirus Papain-like Proteases: Implication for Designing Broad-Spectrum Antiviral Inhibitors

scientific article published on 01 July 2020

Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors

scientific article published on 01 September 2020

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

scientific article published on 2 April 2017

Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump

scientific article published on 9 November 2017

Electrical Programming of Soft Matter: Using Temporally Varying Electrical Inputs To Spatially Control Self Assembly

scientific article

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

scientific article published on 23 December 2020

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

scientific article published on 14 November 2019

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

scientific article published on 11 July 2018

How Electrostatic Coupling Enables Conformational Plasticity in a Tyrosine Kinase

scientific article published on 13 September 2019

How Ligand Protonation State Controls Water in Protein-Ligand Binding

scientific article published on 10 September 2018

How mu-Opioid Receptor Recognizes Fentanyl

scientific article published on 09 September 2020

How μ -Opioid Receptor Recognizes Fentanyl

scientific article published on 20 August 2020

Ligand-induced allostery in the interaction of the Pseudomonas aeruginosa heme binding protein with heme oxygenase

scientific article published on 13 March 2017

Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA

scientific article published on 06 October 2016

Predicting Catalytic Proton Donors and Nucleophiles in Enzymes: How Adding Dynamics Helps Elucidate the Structure-Function Relationships

scientific article published on 22 February 2018

Proton-Coupled Conformational Activation of SARS Coronavirus Main Proteases and Opportunity for Designing Small-Molecule Broad-Spectrum Targeted Covalent Inhibitors

scientific article published on 15 December 2020

Proton-Coupled Conformational Allostery Modulates the Inhibitor Selectivity for β-Secretase

scientific article published on 19 September 2017

Zooming in on a small multidrug transporter reveals details of asymmetric protonation

scientific article published on 30 July 2018

List of works by Jana Shen