Jana Shen

Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 86

Top Venues

bioRxiv : the preprint server for biology

Journal of chemical theory and computation

Journal of chemical information and modeling

JACS Au

University of Maryland School of Pharmacy

University of Minnesota (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Maryland School of Pharmacy Aug 01 2012

United States

Professor :: Pharmaceutical Sciences

University of Oklahoma Aug 01 2007 - Jul 30 2012

United States

Assistant and Associate Professor :: Department of Chemistry and Biochemistry

Education History

University of Minnesota Aug 01 1999 - Dec 20 2003

United States

PHD :: Chemistry

University of Calgary - Jun 30 1999

Canada

MSC :: Department of Chemistry

Publications

Andrew C Thiel, Matthew J Speranza, Sanika Jadhav, Lewis L Stevens, Daniel K Unruh, Pengyu Ren, Jay W Ponder, Jana Shen, Michael J Schnieders
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation (2024)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Shubham Bhatnagar, Jana Shen
Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines. JACS Au 4 (4) (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human μ -Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen
QM/MM simulations of EFGR with afatinib reveal the role of the β -dimethylaminomethyl substitution. bioRxiv : the preprint server for biology (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human μ-Opioid Receptor. ACS chemical neuroscience (2024)
Craig A Peeples, Ruibin Liu, Jana Shen
Force Field Limitations of All-Atom Continuous Constant pH Molecular Dynamics. bioRxiv : the preprint server for biology (2024)
Aarion Romany, Gregory F Payne, Jana Shen
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations. Molecules (Basel, Switzerland) 29 (3) (2024)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Shubham Bhatnagar, Jana Shen
Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines. JACS Au 4 (4) (2024)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Shubham Bhatnagar, Jana Shen
Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines. JACS Au 4 (4) (2024)
Aarion Romany, Gregory F Payne, Jana Shen
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations. Molecules (Basel, Switzerland) 29 (3) (2024)
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen
QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution. Journal of chemical theory and computation 20 (13) (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human μ -Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Shubham Bhatnagar, Jana Shen
Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines. JACS Au 4 (4) (2024)
Andrew C Thiel, Matthew J Speranza, Sanika Jadhav, Lewis L Stevens, Daniel K Unruh, Pengyu Ren, Jay W Ponder, Jana Shen, Michael J Schnieders
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation 20 (7) (2024)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF Inhibitors. bioRxiv : the preprint server for biology (2024)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF Inhibitors. bioRxiv : the preprint server for biology (2024)
Rose A Gogal, Aaron J Nessler, Andrew C Thiel, Hernan V Bernabe, Rae A Corrigan, Leah M Cousineau, Jacob M Litman, Jacob M Miller, Guowei Qi, Matthew J Speranza, Mallory R Tollefson, Timothy D Fenn, Jacob J Michaelson, Okimasa Okada, Jean-Philip Piquemal, Jay W Ponder, Jana Shen, Richard J H Smith, Wei Yang, Pengyu Ren, Michael J Schnieders
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment. The Journal of chemical physics 161 (1) (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activity at Human µ -Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Mohamed Ibrahim, Xinyuanyuan Sun, Vinicius Martins de Oliveira, Ruibin Liu, Joseph Clayton, Haifa El Kilani, Jana Shen, Rolf Hilgenfeld
Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study of the free enzyme and its complex with inhibitor 13b-K. bioRxiv : the preprint server for biology (2024)
Mohamed Ibrahim, Xinyuanyuan Sun, Vinicius Martins de Oliveira, Ruibin Liu, Joseph Clayton, Haifa El Kilani, Jana Shen, Rolf Hilgenfeld
Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study of the free enzyme and its complex with inhibitor 13b-K. bioRxiv : the preprint server for biology (2024)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Shubham Bhatnagar, Jana Shen
Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines. JACS Au 4 (4) (2024)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF Inhibitors. bioRxiv : the preprint server for biology (2024)
Mohamed Ibrahim, Xinyuanyuan Sun, Vinicius Martins de Oliveira, Ruibin Liu, Joseph Clayton, Haifa El Kilani, Jana Shen, Rolf Hilgenfeld
Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study of the free enzyme and its complex with inhibitor 13b-K. bioRxiv : the preprint server for biology (2024)
Andrew C Thiel, Matthew J Speranza, Sanika Jadhav, Lewis L Stevens, Daniel K Unruh, Pengyu Ren, Jay W Ponder, Jana Shen, Michael J Schnieders
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation 20 (7) (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human μ-Opioid Receptor. ACS chemical neuroscience (2024)
Mohamed Ibrahim, Xinyuanyuan Sun, Vinicius Martins de Oliveira, Ruibin Liu, Joseph Clayton, Haifa El Kilani, Jana Shen, Rolf Hilgenfeld
Why is the Omicron main protease of SARS-CoV-2 less stable than its wild-type counterpart? A crystallographic, biophysical, and theoretical study of the free enzyme and its complex with inhibitor 13b-K. bioRxiv : the preprint server for biology (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activity at Human µ -Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Andrew C Thiel, Matthew J Speranza, Sanika Jadhav, Lewis L Stevens, Daniel K Unruh, Pengyu Ren, Jay W Ponder, Jana Shen, Michael J Schnieders
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation 20 (7) (2024)
Rose A Gogal, Aaron J Nessler, Andrew C Thiel, Hernan V Bernabe, Rae A Corrigan, Leah M Cousineau, Jacob M Litman, Jacob M Miller, Guowei Qi, Matthew J Speranza, Mallory R Tollefson, Timothy D Fenn, Jacob J Michaelson, Okimasa Okada, Jean-Philip Piquemal, Jay W Ponder, Jana Shen, Richard J H Smith, Wei Yang, Pengyu Ren, Michael J Schnieders
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment. The Journal of chemical physics 161 (1) (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human mu-Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Andrew C Thiel, Matthew J Speranza, Sanika Jadhav, Lewis L Stevens, Daniel K Unruh, Pengyu Ren, Jay W Ponder, Jana Shen, Michael J Schnieders
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation 20 (7) (2024)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF Inhibitors. bioRxiv : the preprint server for biology (2024)
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen
QM/MM Simulations of Afatinib-EGFR Addition: The Role of β-Dimethylaminomethyl Substitution. Journal of chemical theory and computation (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human μ-Opioid Receptor. ACS chemical neuroscience 15 (15) (2024)
Aarion Romany, Gregory F Payne, Jana Shen
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations. Molecules (Basel, Switzerland) 29 (3) (2024)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF Inhibitors. bioRxiv : the preprint server for biology (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activity at Human μ -Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Shubham Bhatnagar, Jana Shen
Machine Learning Models to Interrogate Proteome-Wide Covalent Ligandabilities Directed at Cysteines. JACS Au 4 (4) (2024)
Aarion Romany, Gregory F Payne, Jana Shen
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations. Molecules (Basel, Switzerland) 29 (3) (2024)
Aarion Romany, Gregory F Payne, Jana Shen
Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations. Molecules (Basel, Switzerland) 29 (3) (2024)
Myong In Oh, Maximilian Shen, Ruibin Liu, Lidiya Stavitskaya, Jana Shen
Machine Learned Classification of Ligand Intrinsic Activities at Human μ -Opioid Receptor. bioRxiv : the preprint server for biology (2024)
Andrew C Thiel, Matthew J Speranza, Sanika Jadhav, Lewis L Stevens, Daniel K Unruh, Pengyu Ren, Jay W Ponder, Jana Shen, Michael J Schnieders
Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field. Journal of chemical theory and computation 20 (7) (2024)
Rose A Gogal, Aaron J Nessler, Andrew C Thiel, Hernan V Bernabe, Rae A Corrigan, Leah M Cousineau, Jacob M Litman, Jacob M Miller, Guowei Qi, Matthew J Speranza, Mallory R Tollefson, Timothy D Fenn, Jacob J Michaelson, Okimasa Okada, Jean-Philip Piquemal, Jay W Ponder, Jana Shen, Richard J H Smith, Wei Yang, Pengyu Ren, Michael J Schnieders
Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment. The Journal of chemical physics 161 (1) (2024)
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen
QM/MM simulations of EFGR with afatinib reveal the role of the β -dimethylaminomethyl substitution. bioRxiv : the preprint server for biology (2024)
Shuhua Ma, Heeral Patel, Craig A Peeples, Jana Shen
QM/MM simulations of EFGR with afatinib reveal the role of the β -dimethylaminomethyl substitution. bioRxiv : the preprint server for biology (2024)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF inhibitors. bioRxiv : the preprint server for biology (2023)
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. Journal of chemical information and modeling (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. bioRxiv : the preprint server for biology (2023)
Ruibin Liu, Erik Antonio Vázquez-Montelongo, Shuhua Ma, Jana Shen
Quantum Descriptors for Predicting and Understanding the Structure-Activity Relationships of Michael Acceptor Warheads. Journal of chemical information and modeling (2023)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF inhibitors. bioRxiv : the preprint server for biology (2023)
Joseph Clayton, Vinicius 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. Journal of chemical information and modeling (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. Journal of chemical information and modeling (2023)
Ruibin Liu, Joseph Clayton, Mingzhe Shen, Jana Shen
Interrogating Proteome-wide Cysteine Ligandabilities: Crystallography Meets Chemoproteomics Through Machine Learning. bioRxiv : the preprint server for biology (2023)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF inhibitors. bioRxiv : the preprint server for biology (2023)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF inhibitors. bioRxiv : the preprint server for biology (2023)
Yi Liu, Eunkyoung Kim, Miao Lei, Si Wu, Kun Yan, Jana Shen, William E Bentley, Xiaowen Shi, Xue Qu, Gregory F Payne
Electro-Biofabrication. Coupling Electrochemical and Biomolecular Methods to Create Functional Bio-Based Hydrogels. Biomacromolecules (2023)
Joseph Clayton, Aarion Romany, Evangelia Matenoglou, Evripidis Gavathiotis, Poulikos I Poulikakos, Jana Shen
Mechanism of Dimer Selectivity and Binding Cooperativity of BRAF inhibitors. bioRxiv : the preprint server for biology (2023)
Julie A Harris, Ruibin Liu, Vinicius Martins de Oliveira, Erik Antonio Vázquez-Montelongo, Jack A Henderson, Jana Shen
GPU-Accelerated All-Atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber. Journal of chemical theory and computation (2022)
Vinicius de Oliveira, Mohamed Ibrahim, Xinyuanyuan Sun, Rolf Hilgenfeld, Jana Shen
H172Y mutation perturbs the S1 pocket and nirmatrelvir binding of SARS-CoV-2 main protease through a nonnative hydrogen bond. Research square (2022)
Rongze Yang, Shuyan Han, Joseph Clayton, Mahan Haghighatian, Cheng-Chieh Tsai, Yuan Yao, Pingping Li, Jana Shen, Qun Zhou
A Proof-of-Concept Inhibitor of Endothelial Lipase Suppresses Triple-Negative Breast Cancer Cells by Hijacking the Mitochondrial Function. Cancers 14 (15) (2022)
Jack A Henderson, Ruibin Liu, Robert C Harris, Yandong Huang, Vinicius Martins de Oliveira, Jana Shen
A Guide to the Continuous Constant pH Molecular Dynamics Methods in Amber and CHARMM [Article v1.0]. Living journal of computational molecular science 4 (1) (2022)
Jack A Henderson, Ruibin Liu, Robert C Harris, Yandong Huang, Vinicius Martins de Oliveira, Jana Shen
A Guide to the Continuous Constant pH Molecular Dynamics Methods in Amber and CHARMM [Article v1.0]. Living journal of computational molecular science 4 (1) (2022)
Paween Mahinthichaichan, Quynh N Vo, Christopher R Ellis, Jana Shen
Kinetics and Mechanism of Fentanyl Dissociation from the μ-Opioid Receptor. JACS Au 1 (12) (2021)
Jack A Henderson, Jana Shen
Exploring the pH- and Ligand-Dependent Flap Dynamics of Malarial Plasmepsin II. Journal of chemical information and modeling 62 (1) (2021)
Ruibin Liu, Neha Verma, Jack A Henderson, Shaoqi Zhan, Jana Shen
Profiling MAP kinase cysteines for targeted covalent inhibitor design. RSC medicinal chemistry 13 (1) (2021)
Quynh N Vo, Paween Mahinthichaichan, Jana Shen, Christopher R Ellis
How μ-opioid receptor recognizes fentanyl. Nature communications 12 (1) (2021)
Ruibin Liu, Shaoqi Zhan, Ye Che, Jana Shen
Reactivities of the Front Pocket N-Terminal Cap Cysteines in Human Kinases. Journal of medicinal chemistry (2021)
Shuhua Ma, Jack A Henderson, Jana Shen
Exploring the pH-Dependent Structure-Dynamics-Function Relationship of Human Renin. Journal of chemical information and modeling 61 (1) (2020)
Neha Verma, Jack A Henderson, Jana Shen
Proton-Coupled Conformational Activation of SARS Coronavirus Main Proteases and Opportunity for Designing Small-Molecule Broad-Spectrum Targeted Covalent Inhibitors. Journal of the American Chemical Society 142 (52) (2020)
Jack A Henderson, Yandong Huang, Oliver Beckstein, Jana Shen
Alternative proton-binding site and long-distance coupling in Escherichia coli sodium-proton antiporter NhaA. Proceedings of the National Academy of Sciences of the United States of America 117 (41) (2020)
Robert C Harris, Ruibin Liu, Jana Shen
Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber. Journal of chemical theory and computation 16 (6) (2020)
Jack A Henderson, Neha Verma, Robert C Harris, Ruibin Liu, Jana Shen
Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors. The Journal of chemical physics 153 (11) (2020)
Cheng-Chieh Tsai, Zhi Yue, Jana Shen
How Electrostatic Coupling Enables Conformational Plasticity in a Tyrosine Kinase. Journal of the American Chemical Society 141 (38) (2019)
Ruibin Liu, Zhi Yue, Cheng-Chieh Tsai, Jana Shen
Assessing Lysine and Cysteine Reactivities for Designing Targeted Covalent Kinase Inhibitors. Journal of the American Chemical Society 141 (16) (2019)
Robert C Harris, Jana Shen
GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations. Journal of chemical information and modeling 59 (11) (2019)
Yandong Huang, Robert C Harris, Jana Shen
Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking and Analysis. Journal of chemical information and modeling 58 (7) (2018)
Jana Shen
Zooming in on a small multidrug transporter reveals details of asymmetric protonation. Proceedings of the National Academy of Sciences of the United States of America 115 (32) (2018)
Yandong Huang, Zhi Yue, Cheng-Chieh Tsai, Jack A Henderson, Jana Shen
Predicting Catalytic Proton Donors and Nucleophiles in Enzymes: How Adding Dynamics Helps Elucidate the Structure-Function Relationships. The journal of physical chemistry letters 9 (6) (2018)
Jack A Henderson, Robert C Harris, Cheng-Chieh Tsai, Jana Shen
How Ligand Protonation State Controls Water in Protein-Ligand Binding. The journal of physical chemistry letters 9 (18) (2018)
Zhi Yue, Wei Chen, Helen I Zgurskaya, Jana Shen
Constant pH Molecular Dynamics Reveals How Proton Release Drives the Conformational Transition of a Transmembrane Efflux Pump. Journal of chemical theory and computation 13 (12) (2017)
Kun Yan, Yi Liu, Jitao Zhang, Santiago O Correa, Wu Shang, Cheng-Chieh Tsai, William E Bentley, Jana Shen, Giuliano Scarcelli, Christopher B Raub, Xiao-Wen Shi, Eunkyoung Kim
Electrical Programming of Soft Matter: Using Temporally Varying Electrical Inputs To Spatially Control Self Assembly. Biomacromolecules 19 (2) (2017)
Christopher R Ellis, Cheng-Chieh Tsai, Fang-Yu Lin, Jana Shen
Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor. Journal of computational chemistry 38 (15) (2017)
Daniel J Deredge, Weiliang Huang, Colleen Hui, Hirotoshi Matsumura, Zhi Yue, Pierre Moënne-Loccoz, Jana Shen, Patrick L Wintrode, Angela Wilks
Ligand-induced allostery in the interaction of the Pseudomonas aeruginosa heme binding protein with heme oxygenase. Proceedings of the National Academy of Sciences of the United States of America 114 (13) (2017)
Robert C Harris, Cheng-Chieh Tsai, Christopher R Ellis, Jana Shen
Proton-Coupled Conformational Allostery Modulates the Inhibitor Selectivity for β-Secretase. The journal of physical chemistry letters 8 (19) (2017)
Yandong Huang, Wei Chen, David L Dotson, Oliver Beckstein, Jana Shen
Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA. Nature communications 7 (2016)

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Publication Activity (10 Years)

Top Topics

Top Venues

Jana Shen