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Results: 1 to 10 of 58

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Cryo-EM structures of the human cation-chloride cotransporter KCC1.
Liu S, Chang S, Han B, Xu L, Zhang M, Zhao C, Yang W, Wang F, Li J, Delpire E, Ye S, Bai XC, Guo J
(2019) Science 366: 505-508
MeSH Terms: Amino Acid Sequence, Animals, Binding Sites, Cryoelectron Microscopy, HEK293 Cells, Humans, Ion Transport, Mice, Molecular Dynamics Simulation, Oocytes, Protein Domains, Protein Multimerization, Protein Structure, Quaternary, Sequence Alignment, Sodium-Potassium-Chloride Symporters, Symporters, Xenopus laevis
Added March 18, 2020
0 Communities
1 Members
0 Resources
17 MeSH Terms
Integrative Protein Modeling in RosettaNMR from Sparse Paramagnetic Restraints.
Kuenze G, Bonneau R, Leman JK, Meiler J
(2019) Structure 27: 1721-1734.e5
MeSH Terms: Animals, Humans, Molecular Docking Simulation, Molecular Dynamics Simulation, Nuclear Magnetic Resonance, Biomolecular, Protein Conformation, Software
Added March 21, 2020
0 Communities
1 Members
0 Resources
7 MeSH Terms
Upgraded molecular models of the human KCNQ1 potassium channel.
Kuenze G, Duran AM, Woods H, Brewer KR, McDonald EF, Vanoye CG, George AL, Sanders CR, Meiler J
(2019) PLoS One 14: e0220415
MeSH Terms: Humans, Hydrogen Bonding, KCNQ1 Potassium Channel, Lipids, Loss of Function Mutation, Models, Molecular, Molecular Docking Simulation, Molecular Dynamics Simulation, Protein Binding, Protein Conformation, Structure-Activity Relationship
Added March 21, 2020
0 Communities
1 Members
0 Resources
MeSH Terms
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer.
Lee T, Christov PP, Shaw S, Tarr JC, Zhao B, Veerasamy N, Jeon KO, Mills JJ, Bian Z, Sensintaffar JL, Arnold AL, Fogarty SA, Perry E, Ramsey HE, Cook RS, Hollingshead M, Davis Millin M, Lee KM, Koss B, Budhraja A, Opferman JT, Kim K, Arteaga CL, Moore WJ, Olejniczak ET, Savona MR, Fesik SW
(2019) J Med Chem 62: 3971-3988
MeSH Terms: Animals, Antineoplastic Agents, Azepines, Binding Sites, Cell Line, Tumor, Cell Survival, Crystallography, X-Ray, Drug Evaluation, Preclinical, Female, Humans, Mice, Mice, Inbred NOD, Mice, SCID, Molecular Dynamics Simulation, Myeloid Cell Leukemia Sequence 1 Protein, Neoplasms, Protein Structure, Tertiary, Small Molecule Libraries, Structure-Activity Relationship, Xenograft Model Antitumor Assays
Added April 15, 2019
0 Communities
1 Members
0 Resources
20 MeSH Terms
Glutamine-451 Confers Sensitivity to Oxidative Inhibition and Heme-Thiolate Sulfenylation of Cytochrome P450 4B1.
Albertolle ME, Song HD, Wilkey CJ, Segrest JP, Guengerich FP
(2019) Chem Res Toxicol 32: 484-492
MeSH Terms: Animals, Aryl Hydrocarbon Hydroxylases, Glutamine, Heme, Molecular Dynamics Simulation, Mutagenesis, Site-Directed, Oxidation-Reduction, Rabbits, Sulfenic Acids, Sulfhydryl Compounds
Added March 26, 2019
0 Communities
1 Members
0 Resources
10 MeSH Terms
Insight on mutation-induced resistance to anaplastic lymphoma kinase inhibitor ceritinib from molecular dynamics simulations.
He MY, Li WK, Meiler J, Zheng QC, Zhang HX
(2019) Biopolymers 110: e23257
MeSH Terms: Adenosine Triphosphate, Anaplastic Lymphoma Kinase, Binding Sites, Drug Resistance, Neoplasm, Humans, Molecular Dynamics Simulation, Mutagenesis, Site-Directed, Neoplasms, Principal Component Analysis, Protein Kinase Inhibitors, Protein Structure, Tertiary, Pyrimidines, Sulfones
Added March 21, 2020
0 Communities
1 Members
0 Resources
MeSH Terms
Structure and Function of the Transmembrane Domain of NsaS, an Antibiotic Sensing Histidine Kinase in Staphylococcus aureus.
Bhate MP, Lemmin T, Kuenze G, Mensa B, Ganguly S, Peters JM, Schmidt N, Pelton JG, Gross CA, Meiler J, DeGrado WF
(2018) J Am Chem Soc 140: 7471-7485
MeSH Terms: Anti-Bacterial Agents, Bacitracin, Bacterial Proteins, Gene Knockout Techniques, Histidine Kinase, Hydrophobic and Hydrophilic Interactions, Magnetic Resonance Spectroscopy, Membrane Proteins, Microbial Sensitivity Tests, Molecular Dynamics Simulation, Nisin, Protein Conformation, alpha-Helical, Protein Domains, Staphylococcus aureus
Added March 21, 2020
0 Communities
1 Members
0 Resources
MeSH Terms
Finding the needle in the haystack: towards solving the protein-folding problem computationally.
Li B, Fooksa M, Heinze S, Meiler J
(2018) Crit Rev Biochem Mol Biol 53: 1-28
MeSH Terms: Algorithms, Animals, Humans, Kinetics, Molecular Dynamics Simulation, Protein Folding, Protein Structure, Tertiary, Proteins, Thermodynamics
Added March 17, 2018
0 Communities
1 Members
0 Resources
9 MeSH Terms
Structural Characterization of Methylenedianiline Regioisomers by Ion Mobility-Mass Spectrometry, Tandem Mass Spectrometry, and Computational Strategies. 3. MALDI Spectra of 2-Ring Isomers.
Stow SM, Crescentini TM, Forsythe JG, May JC, McLean JA, Hercules DM
(2017) Anal Chem 89: 9900-9910
MeSH Terms: Aniline Compounds, Density Functional Theory, Ion Mobility Spectrometry, Mass Spectrometry, Molecular Dynamics Simulation, Molecular Structure, Stereoisomerism
Added December 17, 2018
0 Communities
1 Members
0 Resources
7 MeSH Terms
Quantification of the Impact of the HIV-1-Glycan Shield on Antibody Elicitation.
Zhou T, Doria-Rose NA, Cheng C, Stewart-Jones GBE, Chuang GY, Chambers M, Druz A, Geng H, McKee K, Kwon YD, O'Dell S, Sastry M, Schmidt SD, Xu K, Chen L, Chen RE, Louder MK, Pancera M, Wanninger TG, Zhang B, Zheng A, Farney SK, Foulds KE, Georgiev IS, Joyce MG, Lemmin T, Narpala S, Rawi R, Soto C, Todd JP, Shen CH, Tsybovsky Y, Yang Y, Zhao P, Haynes BF, Stamatatos L, Tiemeyer M, Wells L, Scorpio DG, Shapiro L, McDermott AB, Mascola JR, Kwong PD
(2017) Cell Rep 19: 719-732
MeSH Terms: Animals, Antibodies, Neutralizing, Antibody Specificity, Binding Sites, CD4 Antigens, Crystallography, X-Ray, Epitopes, Glycosylation, Guinea Pigs, HIV Antibodies, HIV-1, Humans, Immunization, Macaca mulatta, Molecular Dynamics Simulation, Polysaccharides, Protein Structure, Quaternary, env Gene Products, Human Immunodeficiency Virus
Added May 3, 2017
0 Communities
1 Members
0 Resources
18 MeSH Terms