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2018

G4941K substitution in the pore-lining S6 helix of the skeletal muscle ryanodine receptor increases RyR1 sensitivity to ytosolic and luminal Ca2+

Xu, L., Mowrey, D. D., Chirasani, V. R., Wang, Y., Pasek, D. A., Dokholyan, N. V. & Meissner, G. Jan 1 2018 In : Journal of Biological Chemistry. 293, 6, p. 2015-2028 14 p.

Research output: Contribution to journalArticle

S 6
Ryanodine Receptor Calcium Release Channel
Insecticides
Linings
Muscle
Amyotrophic Lateral Sclerosis
Cell Survival
Motor Neurons
Poisons
Neurodegenerative Diseases

Mapping allosteric linkage to channel gating by extracellular domains in the human epithelial sodium channel

Shobair, M., Popov, K. I., Dang, Y. L., He, H., Jackson Stutts, M. & Dokholyan, N. V. Jan 1 2018 In : Journal of Biological Chemistry. 293, 10, p. 3675-3684 10 p.

Research output: Contribution to journalArticle

Electrophysiology
Epithelial Sodium Channels
Chromosome Mapping
Degenerin Sodium Channels
Cysteine

Structural complexity and functional diversity of plant NADPH oxidases

Kaur, G., Guruprasad, K., Temple, B. R. S., Shirvanyants, D. G., Dokholyan, N. V. & Pati, P. K. Jan 1 2018 In : Amino Acids. 50, 1, p. 79-94 16 p.

Research output: Contribution to journalArticle

Tyrosine phosphorylation switching of a G protein

Li, B., Tunc-Ozdemir, M., Urano, D., Jia, H., Werth, E. G., Mowrey, D. D., Hicks, L. M., Dokholyan, N. V., Torres, M. P. & Jones, A. M. Jan 1 2018 In : Journal of Biological Chemistry. 293, 13, p. 4752-4766 15 p.

Research output: Contribution to journalArticle

Phosphorylation
GTP Phosphohydrolases
GTP-Binding Proteins
Tyrosine
GTP-Binding Protein Regulators
2017
2 Citations

A Structural Model for Vinculin Insertion into PIP2-Containing Membranes and the Effect of Insertion on Vinculin Activation and Localization

Thompson, P. M., Ramachandran, S., Case, L. B., Tolbert, C. E., Tandon, A., Pershad, M., Dokholyan, N. V., Waterman, C. M. & Campbell, S. L. Feb 7 2017 In : Structure. 25, 2, p. 264-275 12 p.

Research output: Contribution to journalArticle

Vinculin
Structural Models
Focal Adhesions
Membranes
Lipid Bilayers
1 Citations

Comparative Visualization of the RNA Suboptimal Conformational Ensemble In Vivo

Woods, C. T., Lackey, L., Williams, B., Dokholyan, N. V., Gotz, D. & Laederach, A. Jul 25 2017 In : Biophysical journal. 113, 2, p. 290-301 12 p.

Research output: Contribution to journalArticle

2 Citations

Computational protein design through grafting and stabilization

Zhu, C., Mowrey, D. D. & Dokholyan, N. V. Jan 1 2017 Methods in Molecular Biology. Humana Press Inc., p. 227-241 15 p. (Methods in Molecular Biology; vol. 1529)

Research output: Chapter in Book/Report/Conference proceedingChapter

Mutation
Proteins
Protein Stability
Software
Databases
5 Citations

Direct identification of base-paired RNA nucleotides by correlated chemical probing

Krokhotin, A., Mustoe, A. M., Weeks, K. M. & Dokholyan, N. V. Jan 1 2017 In : RNA. 23, 1, p. 6-13 8 p.

Research output: Contribution to journalArticle

Nucleotides
RNA
Base Pairing
1 Citations

Engineering Pak1 Allosteric Switches

Dagliyan, O., Karginov, A. V., Yagishita, S., Gale, M. E., Wang, H., Dermardirossian, C., Wells, C. M., Dokholyan, N. V., Kasai, H. & Hahn, K. M. Jul 21 2017 In : ACS Synthetic Biology. 6, 7, p. 1257-1262 6 p.

Research output: Contribution to journalArticle

3 Citations

Ion-pulling simulations provide insights into the mechanisms of channel opening of the skeletal muscle ryanodine receptor

Mowrey, D. D., Xu, L., Mei, Y., Pasek, D. A., Meissner, G. & Dokholyan, N. V. Jan 1 2017 In : Journal of Biological Chemistry. 292, 31, p. 12947-12958 12 p.

Research output: Contribution to journalArticle

Molecular Mechanisms of the R61T Mutation in Apolipoprotein E4: A Dynamic Rescue

Williams, B., Convertino, M., Das, J. & Dokholyan, N. V. Nov 21 2017 In : Biophysical journal. 113, 10, p. 2192-2198 7 p.

Research output: Contribution to journalArticle

Apolipoprotein E4
Secondary Protein Structure
Molecular Dynamics Simulation
Amino Acid Sequence
Mutation
7 Citations

Physicochemical code for quinary protein interactions in Escherichia coli

Mu, X., Choi, S., Lang, L., Mowray, D., Dokholyan, N. V., Danielsson, J. & Oliveberg, M. Jun 6 2017 In : Proceedings of the National Academy of Sciences of the United States of America. 114, 23, p. E4556-E4563

Research output: Contribution to journalArticle

Predicting the functional consequences of non-synonymous single nucleotide polymorphisms in IL8 gene

Dakal, T. C., Kala, D., Dhiman, G., Yadav, V., Krokhotin, A. & Dokholyan, N. V. Dec 1 2017 In : Scientific Reports. 7, 1, 6525

Research output: Contribution to journalArticle

1 Citations
Protein folding
protein folding
Protein Folding
folding
proteins

Redundant Functions for Nap1 and Chz1 in H2A.Z Deposition

Dronamraju, R., Ramachandran, S., Jha, D. K., Adams, A. T., Difiore, J. V., Parra, M. A., Dokholyan, N. V. & Strahl, B. D. Dec 1 2017 In : Scientific Reports. 7, 1, 10791

Research output: Contribution to journalArticle

4 Citations

Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations

Brodie, N. I., Popov, K. I., Petrotchenko, E. V., Dokholyan, N. V. & Borchers, C. H. Jul 5 2017 In : Science Advances. 3, 7, e1700479

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
Tacrolimus Binding Proteins
Proteins
Myoglobin
Deuterium
2 Citations

Transmembrane helical interactions in the CFTR channel pore

Das, J., Aleksandrov, A. A., Cui, L., He, L., Riordan, J. R. & Dokholyan, N. V. Jun 1 2017 In : PLoS computational biology. 13, 6, e1005594

Research output: Contribution to journalArticle

Cell Membrane Permeability
amino acid motifs
Chemical Models
Fibrosis
Cystic Fibrosis Transmembrane Conductance Regulator
2016

A hidden aggregation-prone structure in the heart of hypoxia inducible factor prolyl hydroxylase

Hadi-Alijanvand, H., Proctor, E. A., Ding, F., Dokholyan, N. V. & Moosavi-Movahedi, A. A. May 1 2016 In : Proteins: Structure, Function and Bioinformatics. 84, 5, p. 611-623 13 p.

Research output: Contribution to journalArticle

Prolyl Hydroxylases
Agglomeration
Protein Unfolding
Proteins
Molecular Dynamics Simulation
10 Citations

A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms

Chandrasekaran, S. N., Das, J., Dokholyan, N. V. & Carter, C. W. Jan 1 2016 In : Structural Dynamics. 3, 1, 012101

Research output: Contribution to journalArticle

Proteins
Structural properties
Crystal structure
Trajectories
proteins
4 Citations

A Phosphomimetic Mutation Stabilizes SOD1 and Rescues Cell Viability in the Context of an ALS-Associated Mutation

Fay, J. M., Zhu, C., Proctor, E. A., Tao, Y., Cui, W., Ke, H. & Dokholyan, N. V. Nov 1 2016 In : Structure. 24, 11, p. 1898-1906 9 p.

Research output: Contribution to journalArticle

Amyotrophic Lateral Sclerosis
Cell Survival
Mutation
Poisons
Motor Neurons
12 Citations

Applications of Discrete Molecular Dynamics in biology and medicine

Proctor, E. A. & Dokholyan, N. V. Apr 1 2016 In : Current Opinion in Structural Biology. 37, p. 9-13 5 p.

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
Medicine
Microcomputers
Proteostasis Deficiencies
Petroleum Pollution
24 Citations

Controlling Allosteric Networks in Proteins

Dokholyan, N. V. Jun 8 2016 In : Chemical Reviews. 116, 11, p. 6463-6487 25 p.

Research output: Contribution to journalReview article

Proteins
Ligands
Cystic Fibrosis Transmembrane Conductance Regulator
Biological systems
Binding Sites
7 Citations
Factor Xa
activity structure
Classifiers
Ligands
ranking
15 Citations

Dynamic Docking of Conformationally Constrained Macrocycles: Methods and Applications

Allen, S. E., Dokholyan, N. V. & Bowers, A. A. Jan 15 2016 In : ACS Chemical Biology. 11, 1, p. 10-24 15 p.

Research output: Contribution to journalReview article

Biological Products
Scaffolds
Pharmaceutical Chemistry
Point contacts
Proteins
22 Citations

Engineering extrinsic disorder to control protein activity in living cells

Dagliyan, O., Tarnawski, M., Chu, P. H., Shirvanyants, D., Schlichting, I., Dokholyan, N. V. & Hahn, K. M. Dec 16 2016 In : Science. 354, 6318, p. 1441-1444 4 p.

Research output: Contribution to journalArticle

Molecular Motor Proteins
Optogenetics
Proteins
Guanosine
Guanine
2 Citations

Gain-of-function mutation W493R in the epithelial sodium channel allosterically reconfigures intersubunit coupling

Shobair, M., Dagliyan, O., Kota, P., Dang, Y. L., He, H., Stutts, M. J. & Dokholyan, N. V. Feb 19 2016 In : Journal of Biological Chemistry. 291, 8, p. 3682-3692 11 p.

Research output: Contribution to journalArticle

Epithelial Sodium Channels
Chemical activation
Molecular Dynamics Simulation
Mutation
Water-Electrolyte Imbalance
1 Citations

Harnessing Nature's Diversity: Discovering organophosphate bioscavenger characteristics among low molecular weight proteins

Jacob, R. B., Michaels, K. C., Anderson, C. J., Fay, J. M. & Dokholyan, N. V. Nov 15 2016 In : Scientific Reports. 6, 37175

Research output: Contribution to journalArticle

16 Citations

Nonnative SOD1 trimer is toxic to motor neurons in a model of amyotrophic lateral sclerosis

Proctor, E. A., Fee, L., Tao, Y., Redler, R. L., Fay, J. M., Zhang, Y., Lv, Z., Mercer, I. P., Deshmukh, M., Lyubchenko, Y. L. & Dokholyan, N. V. Jan 19 2016 In : Proceedings of the National Academy of Sciences of the United States of America. 113, 3, p. 614-619 6 p.

Research output: Contribution to journalArticle

Poisons
Amyotrophic Lateral Sclerosis
Motor Neurons
Mutation
Disease Progression
21 Citations

Pharmacological Chaperones: Design and Development of New Therapeutic Strategies for the Treatment of Conformational Diseases

Convertino, M., Das, J. & Dokholyan, N. V. Jun 17 2016 In : ACS chemical biology. 11, 6, p. 1471-1489 19 p.

Research output: Contribution to journalReview article

Pharmacology
Protein folding
Poisons
Protein Folding
Bioactivity
5 Citations

Protein Destabilization as a Common Factor in Diverse Inherited Disorders

Redler, R. L., Das, J., Diaz, J. R. & Dokholyan, N. V. Jan 1 2016 In : Journal of Molecular Evolution. 82, 1, p. 11-16 6 p.

Research output: Contribution to journalLetter

genetic disorders
protein
Amino Acid Substitution
Proteins
amino acid substitution
6 Citations

Restoration of R117H CFTR folding and function in human airway cells through combination treatment with VX-809 and VX-770

Gentzsch, M., Ren, H. Y., Houck, S. A., Quinney, N. L., Cholon, D. M., Sopha, P., Chaudhry, I. G., Das, J., Dokholyan, N. V., Randell, S. H. & Cyr, D. M. Jan 1 2016 In : American Journal of Physiology - Lung Cellular and Molecular Physiology. 311, 3, p. L550-L559

Research output: Contribution to journalArticle

Cystic Fibrosis
Mutation
Therapeutics
lumacaftor
ivacaftor
2015
10 Citations

ApoE4-specific Misfolded Intermediate Identified by Molecular Dynamics Simulations

Williams, B., Convertino, M., Das, J. & Dokholyan, N. V. Jan 1 2015 In : PLoS Computational Biology. 11, 10, e1004359

Research output: Contribution to journalArticle

Apolipoprotein E4
protein isoforms
apolipoprotein E
Alzheimer's Disease
molecular dynamics
8 Citations

Channel gating dependence on pore lining helix glycine residues in skeletal muscle ryanodine receptor

Mei, Y., Xu, L., Mowrey, D. D., Giraldez, R. M., Wang, Y., Pasek, D. A., Dokholyan, N. V. & Meissner, G. Jul 10 2015 In : Journal of Biological Chemistry. 290, 28, p. 17535-17545 11 p.

Research output: Contribution to journalArticle

Ryanodine Receptor Calcium Release Channel
Linings
Glycine
Muscle
Skeletal Muscle
5 Citations

Computational methods toward accurate RNA structure prediction using coarse-grained and all-atom models

Krokhotin, A. & Dokholyan, N. V. Jan 1 2015 In : Methods in Enzymology. 553, p. 65-89 25 p.

Research output: Contribution to journalReview article

Computational methods
RNA
Atoms
Nucleotides
Guide RNA
9 Citations

COMT gene locus: New functional variants

Meloto, C. B. , Segall, S. K. , Smith, S. , Parisien, M. , Shabalina, S. A. , Rizzatti-Barbosa, C. M. , Gauthier, J. , Tsao, D. , Convertino, M. , Piltonen, M. H. , Slade, G. D. , Fillingim, R. B. , Greenspan, J. D. , Ohrbach, R. , Knott, C. , Maixner, W. , Zaykin, D. , Dokholyan, N. V. , Reenila, I. , Mannisto, P. T. & 1 others Diatchenko, L. Oct 1 2015 In : Pain. 156, 10, p. 2072-2083 12 p.

Research output: Contribution to journalArticle

Catechol O-Methyltransferase
Genes
Pain
Protein Isoforms
Adrenergic Agents
6 Citations

Differences in the Antinociceptive Effects and Binding Properties of Propranolol and Bupranolol Enantiomers

Martin, L. J., Piltonen, M. H., Gauthier, J., Convertino, M., Acland, E. L., Dokholyan, N. V., Mogil, J. S., Diatchenko, L. & Maixner, W. Jan 1 2015 In : Journal of Pain. 16, 12, p. 1321-1333 13 p.

Research output: Contribution to journalArticle

Bupranolol
Propranolol
Adrenergic beta-Agonists
Receptors, Adrenergic, beta
Adrenergic Receptors
6 Citations

Differential regulation of 6- and 7-Transmembrane helix variants of μ-opioid receptor in response to morphine stimulation

Convertino, M., Samoshkin, A., Viet, C. T., Gauthier, J., Fraine, S. P. L., Sharif-Naeini, R., Schmidt, B. L., Maixner, W., Diatchenko, L. & Dokholyan, N. V. Nov 10 2015 In : PLoS ONE. 10, 11, e0142826

Research output: Contribution to journalArticle

morphine
mu Opioid Receptor
narcotics
Morphine
Opioid Analgesics
16 Citations

iFoldRNA v2: Folding RNA with constraints

Krokhotin, A., Houlihan, K. & Dokholyan, N. V. Feb 6 2015 In : Bioinformatics. 31, 17, p. 2891-2893 3 p.

Research output: Contribution to journalArticle

RNA Folding
Folding
RNA
Servers
Server
13 Citations

Light-cleavable rapamycin dimer as an optical trigger for protein dimerization

Brown, K. A., Zou, Y., Shirvanyants, D., Zhang, J., Samanta, S., Mantravadi, P. K., Dokholyan, N. V. & Deiters, A. Apr 4 2015 In : Chemical Communications. 51, 26, p. 5702-5705 4 p.

Research output: Contribution to journalArticle

Tacrolimus Binding Protein 1A
Protein Multimerization
Dimerization
Sirolimus
Dimers
6 Citations

Non-canonical Bromodomain within DNA-PKcs Promotes DNA Damage Response and Radioresistance through Recognizing an IR-Induced Acetyl-Lysine on H2AX

Wang, L., Xie, L., Ramachandran, S., Lee, Y. Y., Yan, Z., Zhou, L., Krajewski, K., Liu, F., Zhu, C., Chen, D. J., Strahl, B. D., Jin, J., Dokholyan, N. V. & Chen, X. Jul 24 2015 In : Chemistry and Biology. 22, 7, p. 849-861 13 p., 3066

Research output: Contribution to journalArticle

Lysine
DNA Damage
DNA
Radiation
Tumors
16 Citations
Cystic Fibrosis Transmembrane Conductance Regulator
Proteins
Ion Channels
Nucleotides
8 Citations

Structural and functional interactions between six-transmembrane μ-opioid receptors and β2-adrenoreceptors modulate opioid signaling

Samoshkin, A., Convertino, M., Viet, C. T., Wieskopf, J. S., Kambur, O., Marcovitz, J., Patel, P., Stone, L. S., Kalso, E., Mogil, J. S., Schmidt, B. L., Maixner, W., Dokholyan, N. V. & Diatchenko, L. Dec 11 2015 In : Scientific Reports. 5, 18198

Research output: Contribution to journalArticle

mu Opioid Receptor
Opioid Analgesics
Adrenergic beta-2 Receptors
Ligands
Calcium
8 Citations

μ-Opioid receptor 6-transmembrane isoform: A potential therapeutic target for new effective opioids

Convertino, M., Samoshkin, A., Gauthier, J., Gold, M. S., Maixner, W., Dokholyan, N. V. & Diatchenko, L. Oct 1 2015 In : Progress in Neuro-Psychopharmacology and Biological Psychiatry. 62, p. 61-67 7 p.

Research output: Contribution to journalArticle

mu Opioid Receptor
Opioid Analgesics
Protein Isoforms
Hyperalgesia
Second Messenger Systems
2014
8 Citations

Computational approaches to understanding protein aggregation in neurodegeneration

Redler, R. L., Shirvanyants, D., Dagliyan, O., Ding, F., Kim, D. N., Kota, P., Proctor, E. A., Ramachandran, S., Tandon, A. & Dokholyan, N. V. 2014 In : Journal of Molecular Cell Biology. 6, 2, p. 104-115 12 p.

Research output: Contribution to journalReview article

Proteins
Poisons
Amyotrophic Lateral Sclerosis
Information Systems
Neurodegenerative Diseases
2 Citations

Computational approaches to understanding protein aggregation in neurodegeneration

Redler, R. L., Shirvanyants, D., Dagliyan, O., Ding, F., Kim, D. N., Kota, P., Proctor, E. A., Ramachandran, S., Tandon, A. & Dokholyan, N. V. 2014 In : Japanese Journal of Clinical Oncology. 6, 2, p. 104-115 12 p., mju007

Research output: Contribution to journalReview article

Proteins
Poisons
Amyotrophic Lateral Sclerosis
Information Systems
Neurodegenerative Diseases
Mutant Proteins
13 Citations

Cu,Zn-superoxide dismutase without Zn is folded but catalytically inactive

Nedd, S., Redler, R. L., Proctor, E. A., Dokholyan, N. V. & Alexandrova, A. N. Dec 12 2014 In : Journal of Molecular Biology. 426, 24, p. 4112-4124 13 p.

Research output: Contribution to journalArticle

Protein Unfolding
Amyotrophic Lateral Sclerosis
Molecular Dynamics Simulation
Mechanics
Superoxides
128 Citations

Cystic fibrosis: Potentiator ivacaftor abrogates pharmacological correction of ΔF508 CFTR in cystic fibrosis

Cholon, D. M., Quinney, N. L., Fulcher, M. L., Esther, C. R., Das, J., Dokholyan, N. V., Randell, S. H., Boucher, R. C. & Gentzsch, M. Jul 23 2014 In : Science Translational Medicine. 6, 246, 246ra96

Research output: Contribution to journalArticle

Cystic Fibrosis Transmembrane Conductance Regulator
Cystic Fibrosis
Pharmacology
Mutation
Therapeutics
11 Citations

Discrete molecular dynamics can predict helical prestructured motifs in disordered proteins

Szöllosi, D., Horváth, T., Han, K. H., Dokholyan, N. V., Tompa, P., Kalmár, L. & Hegedus, T. Apr 24 2014 In : PLoS ONE. 9, 4, e95795

Research output: Contribution to journalArticle

molecular dynamics
Molecular Dynamics Simulation
Molecular dynamics
Intrinsically Disordered Proteins
Proteins