Nikolay Dokholyan
G. Thomas Passananti Professor of Pharmacology; Professor of Biochemistry and Molecular Biology

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120 Pharmacology
Hershey, PA 17033 - nxd338@psu.edu
- 717-531-5177
Research Summary
We are a translational systems research group in the Pharmacology at the Penn State College of Medicine. Our laboratory focuses on understanding etiologies of human diseases, such as cystic fibrosis (CF), amyotrophic lateral sclerosis (ALS), and pain conditions, such as hyperalgesia.
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Proteins Molecular Models Protein Rna Mutation Ligands Src Family Kinases Computational Biology Protein Engineering Cystic Fibrosis Cystic Fibrosis Transmembrane Conductance Regulator Protein Stability Protein Conformation Mutant Proteins Enzyme Activation Nucleic Acid Conformation Genetic Engineering Allosteric Regulation Signal Transduction Lumacaftor Drug Light Pharmacology Thermodynamics TherapeuticsMost Recent Publications
Deciphering the Mechanistic Basis for Perfluoroalkyl-Protein Interactions
Atip Lawanprasert, Janna N. Sloand, Mariangely González Vargas, Harminder Singh, Tomer Eldor, Michael A. Miller, Sopida Pimcharoen, Jian Wang, Scott M. Leighow, Justin R. Pritchard, Nikolay V. Dokholyan, Scott H. Medina, 2023, ChemBioChem
Microcalorimetry reveals multi-state thermal denaturation of G. stearothermophilus tryptophanyl-tRNA synthetase
Srinivas Niranj Chandrasekaran, Jhuma Das, Nikolay V. Dokholyan, Charles W. Carter, 2023, Structural Dynamics
Big versus small: The impact of aggregate size in disease
Brianna Hnath, Jiaxing Chen, Joshua Reynolds, Esther Choi, Jian Wang, Dongyan Zhang, Congzhou M. Sha, Nikolay V. Dokholyan, 2023, Protein Science
Break to Build: Isothermal Assembly of Nucleic Acid Nanoparticles (NANPs) via Enzymatic Degradation
Damian Beasock, Anh Ha, Justin Halman, Martin Panigaj, Jian Wang, Nikolay V. Dokholyan, Kirill A. Afonin, 2023, Bioconjugate Chemistry on p. 1139-1146
A noncommutative combinatorial protein logic circuit controls cell orientation in nanoenvironments
Jiaxing Chen, Yashavantha L. Vishweshwaraiah, Richard B. Mailman, Erdem D. Tabdanov, Nikolay V. Dokholyan, 2023, Science advances
Structural and dynamic insights into α-synuclein dimer conformations
Joanna Zamel, Jiaxing Chen, Sofia Zaer, Paul David Harris, Paz Drori, Mario Lebendiker, Nir Kalisman, Nikolay V. Dokholyan, Eitan Lerner, 2023, Structure with Folding & design on p. 411-423.e6
Allosteric inactivation of an engineered optogenetic GTPase
Abha Jain, Nikolay V. Dokholyan, Andrew L. Lee, 2023, Proceedings of the National Academy of Sciences of the United States of America
An engineered N-acyltransferase-LOV2 domain fusion protein enables light-inducible allosteric control of enzymatic activity
J. A. Reynolds, Y. L. Vishweshwaraiah, V. R. Chirasani, J. R. Pritchard, N. V. Dokholyan, 2023, Journal of Biological Chemistry
Editorial to “Molecular engineering of biomaterials programmed to operate in living systems”
Kirill A. Afonin, Nikolay V. Dokholyan, 2023, Advanced Drug Delivery Reviews
Structural evolution of Delta lineage of SARS-CoV-2
Mohammad Mahmoudi Gomari, Parastoo Tarighi, Edris Choupani, Shadi Abkhiz, Masoud Mohamadzadeh, Neda Rostami, Esmaeil Sadroddiny, Soukayna Baammi, Vladimir N. Uversky, Nikolay V. Dokholyan, 2023, International Journal of Biological Macromolecules on p. 1116-1140
Most-Cited Papers
Amyloid oligomers: A joint experimental/computational perspective on Alzheimer's disease, Parkinson's disease, type II diabetes, and amyotrophic lateral sclerosis
Phuong H. Nguyen, Ayyalusamy Ramamoorthy, Bikash R. Sahoo, Jie Zheng, Peter Faller, John E. Straub, Laura Dominguez, Joan Emma Shea, Nikolay V. Dokholyan, Alfonso de Simone, Buyong Ma, Ruth Nussinov, Saeed Najafi, Son Tung Ngo, Antoine Loquet, Mara Chiricotto, Pritam Ganguly, James McCarty, Mai Suan Li, Carol Hall, Yiming Wang, Yifat Miller, Simone Melchionna, Birgit Habenstein, Stepan Timr, Jiaxing Chen, Brianna Hnath, Birgit Strodel, Rakez Kayed, Sylvain Lesné, Guanghong Wei, Fabio Sterpone, Andrew J. Doig, Philippe Derreumaux, 2021, Chemical Reviews on p. 2545-2647
Cystic fibrosis: Potentiator ivacaftor abrogates pharmacological correction of ΔF508 CFTR in cystic fibrosis
Deborah M. Cholon, Nancy L. Quinney, M. Leslie Fulcher, Charles R. Esther, Jhuma Das, Nikolay V. Dokholyan, Scott H. Randell, Richard C. Boucher, Martina Gentzsch, 2014, Science Translational Medicine
Allostery in Its Many Disguises: From Theory to Applications
Shoshana J. Wodak, Emanuele Paci, Nikolay V. Dokholyan, Igor N. Berezovsky, Amnon Horovitz, Jing Li, Vincent J. Hilser, Ivet Bahar, John Karanicolas, Gerhard Stock, Peter Hamm, Roland H. Stote, Jerome Eberhardt, Yassmine Chebaro, Annick Dejaegere, Marco Cecchini, Jean Pierre Changeux, Peter G. Bolhuis, Jocelyne Vreede, Pietro Faccioli, Simone Orioli, Riccardo Ravasio, Le Yan, Carolina Brito, Matthieu Wyart, Paraskevi Gkeka, Ivan Rivalta, Giulia Palermo, J. Andrew McCammon, Joanna Panecka-Hofman, Rebecca C. Wade, Antonella Di Pizio, Masha Y. Niv, Ruth Nussinov, Chung Jung Tsai, Hyunbum Jang, Dzmitry Padhorny, Dima Kozakov, Tom McLeish, 2019, Structure with Folding & design on p. 566-578
Controlling Allosteric Networks in Proteins
Nikolay V. Dokholyan, 2016, Chemical Reviews on p. 6463-6487
Engineering extrinsic disorder to control protein activity in living cells
Onur Dagliyan, Miroslaw Tarnawski, Pei Hsuan Chu, David Shirvanyants, Ilme Schlichting, Nikolay V. Dokholyan, Klaus M. Hahn, 2016, Science on p. 1441-1444
RNA-Puzzles Round II: assessment of RNA structure prediction programs applied to three large RNA structures
Zhichao Miao, Ryszard W. Adamiak, Marc Frédérick Blanchet, Michal Boniecki, Janusz M. Bujnicki, Shi Jie Chen, Clarence Cheng, Grzegorz Chojnowski, Fang Chieh Chou, Pablo Cordero, José Almeida Cruz, Adrian R. Ferré-D'Amaré, Rhiju Das, Feng Ding, Nikolay V. Dokholyan, Stanislaw Dunin-Horkawicz, Wipapat Kladwang, Andrey Krokhotin, Grzegorz Lach, Marcin Magnus, François Major, Thomas H. Mann, Benoît Masquida, Dorota Matelska, Mélanie Meyer, Alla Peselis, Mariusz Popenda, Katarzyna J. Purzycka, Alexander Serganov, Juliusz Stasiewicz, Marta Szachniuk, Arpit Tandon, Siqi Tian, Jian Wang, Yi Xiao, Xiaojun Xu, Jinwei Zhang, Peinan Zhao, Tomasz Zok, Eric Westhof, 2015, RNA on p. 1066-1084
RNA-Puzzles Round III: 3D RNA structure prediction of five riboswitches and one ribozyme
Zhichao Miao, Ryszard W. Adamiak, Maciej Antczak, Robert T. Batey, Alexander J. Becka, Marcin Biesiada, Michał J. Boniecki, Janusz M. Bujnicki, Shi Jie Chen, Clarence Yu Cheng, Fang Chieh Chou, Adrian R. Ferré-D'Amaré, Rhiju Das, Wayne K. Dawson, Feng Ding, Nikolay V. Dokholyan, Stanisław Dunin-Horkawicz, Caleb Geniesse, Kalli Kappel, Wipapat Kladwang, Andrey Krokhotin, Grzegorz E. Łach, François Major, Thomas H. Mann, Marcin Magnus, Katarzyna Pachulska-Wieczorek, Dinshaw J. Patel, Joseph A. Piccirilli, Mariusz Popenda, Katarzyna J. Purzycka, Aiming Ren, Greggory M. Rice, John Santalucia, Joanna Sarzynska, Marta Szachniuk, Arpit Tandon, Jeremiah J. Trausch, Siqi Tian, Jian Wang, Kevin M. Weeks, Benfeard Williams, Yi Xiao, Xiaojun Xu, Dong Zhang, Tomasz Zok, Eric Westhof, 2017, RNA on p. 655-672
Correctors of δF508 CFTR restore global conformational maturation without thermally stabilizing the mutant protein
Lihua He, Pradeep Kota, Andrei A. Aleksandrov, Liying Cui, Tim Jensen, Nikolay V. Dokholyan, John R. Riordan, 2013, FASEB Journal on p. 536-545
Single-molecule correlated chemical probing of RNA
Philip J. Homan, Oleg V. Favorov, Christopher A. Lavender, Olcay Kursun, Xiyuan Ge, Steven Busan, Nikolay V. Dokholyan, Kevin M. Weeks, 2014, Proceedings of the National Academy of Sciences of the United States of America on p. 13858-13863
Rational design of a ligand-controlled protein conformational switch
Onur Dagliyan, David Shirvanyants, Andrei V. Karginov, Feng Ding, Lanette Fee, Srinivas N. Chandrasekaran, Christina M. Freisinger, Gromoslaw A. Smolen, Anna Huttenlocher, Klaus M. Hahn, Nikolay V. Dokholyan, 2013, Proceedings of the National Academy of Sciences of the United States of America on p. 6800-6804
News Articles Featuring Nikolay Dokholyan
Jul 31, 2023
Penn State CTSI announces seven Bridges to Translation pilot funding recipients
Penn State Clinical and Translational Science Institute is helping to generate innovative health research ideas and promote collaboration through the awarding of pilot grants in its "Bridges to Translation" program.
Full Article
May 26, 2023
Protein-based nano-‘computer’ evolves in ability to influence cell behavior
The first protein-based nano-computing agent that functions as a circuit has been created by Penn State researchers.
Full Article
Oct 26, 2022
Penn State researchers to explore using quantum computers to design new drugs
The time it takes medicines to move from discovery to approved use for patients can take decades and cost billions of dollars. Now, a $1.2 million National Science Foundation grant will help a team of Penn State researchers study the use of quantum computer-based artificial intelligence (AI) to see if quantum computers can bring drugs to patients faster and cheaper.
Full Article
Oct 25, 2022
Penn State scientists developing mutation-proof COVID vaccine
Each year, doctors urge people to get a flu shot because the virus changes and requires a new vaccine. A similar pattern seems to be appearing for COVID every time a new variant is discovered.
Full Article
Oct 19, 2022
Penn State researchers engineer protein that could be used to develop 1-dose covid vaccine
Despite receiving one of the three covid-19 vaccines available in the U.S., many Americans continue to become infected with the virus.
Full Article
Oct 18, 2022
Newly engineered protein could be used to develop adaptation-proof COVID vaccine
A vaccine design approach that could protect against new variants of SARS-CoV-2 — the virus that causes COVID-19 — but also potentially protects against other coronaviruses is one step closer to reality as a result of research at Penn State College of Medicine.
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Nov 16, 2021
Nanoscale ‘computer’ controls function of protein, influences cell behavior
The creation of nanoscale computers for use in precision health care has long been a dream of many scientists and health care providers. Now, for the first time, researchers at Penn State have produced a nanocomputing agent that can control the function of a particular protein that is involved in cell movement and cancer metastasis.
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Mar 26, 2020
Researchers mobilize to study COVID-19 from multiple angles
Penn State funds 17 research proposals, ranging from vaccine development to improved predictive modeling, with more to come.
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Mar 23, 2020
Penn State funds first round of COVID-19 research proposals
One week after launching a rapid-fire call for proposals, awards are granted to six projects that address the global pandemic, with more to follow
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Nov 26, 2019
Fourteen Penn State faculty recognized with lifetime honor
Fourteen Penn State faculty members in areas ranging from physics and engineering to entomology and plant science have been named fellows of the American Association for the Advancement of Science (AAAS), the world’s largest general scientific society. A lifetime honor bestowed upon members by their peers, a total of 443 individuals are being recognized for their extraordinary achievements in advancing science.
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