Publications of IAS-5/INM-9 in 2020
Journal Article
Aralar Sequesters GABA into Hyperactive Mitochondria, Causing Social Behavior Deficits
Cell 180(6), 1178 - 1197.e20 (2020) [10.1016/j.cell.2020.02.044]
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Journal Article
A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma
Journal of molecular modeling 26(8), 222 (2020) [10.1007/s00894-020-04470-w]
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Journal Article
CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations
Molecules 25(24), 5934 - (2020) [10.3390/molecules25245934]
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Journal Article
All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s
The journal of physical chemistry letters 11(4), 1189 - 1193 (2020) [10.1021/acs.jpclett.9b03798]
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Journal Article
MiMiC: Multiscale Modeling in Computational Chemistry
Frontiers in molecular biosciences 7, 45 (2020) [10.3389/fmolb.2020.00045]
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Journal Article
Photocontrol of Endogenous Glycine Receptors In Vivo
Cell chemical biology 27(11), 1425 - 1433.e7 (2020) [10.1016/j.chembiol.2020.08.005]
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Preprint
Nintedanib Targets KIT D816V Neoplastic Cells Derived from Induced Pluripotent Stem cells of Systemic Mastocytosis
[10.1101/2020.05.06.080150]
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Journal Article
Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies
ACS medicinal chemistry letters 11(10), 1928–1934 (2020) [10.1021/acsmedchemlett.9b00625]
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Journal Article
Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study
Molecules 25(18), 4299 - (2020) [10.3390/molecules25184299]
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Journal Article
Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes
Frontiers in molecular biosciences 7, 576689 (2020) [10.3389/fmolb.2020.576689]
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Preprint
Spinocerebellar ataxia type 14: refining clinico-genetic diagnosis in a rare adult-onset disorder
Annals of Clinical and Translational Neurology (2020)
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Conference Presentation (Invited)
S14- A computational view on coffee perception: modeling and simulations of chemosensory receptors
XXIXth Annual Meeting of the European Chemoreception Research Organization, ECRO 2019, TriesteTrieste, Italy, 11 Sep 2019 - 14 Sep 2019
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Journal Article
Biomolecular Simulation: A Perspective from High Performance Computing
Israel journal of chemistry 60(7), 694 - 704 (2020) [10.1002/ijch.202000022]
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Journal Article
Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study
The journal of physical chemistry letters 11(15), 6373 - 6381 (2020) [10.1021/acs.jpclett.0c00999]
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Journal Article
Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations
Annual review of food science and technology 11(1), 365-387 (2020) [10.1146/annurev-food-032519-051640]
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Journal Article
The balancing act of NEET proteins: Iron, ROS, calcium and metabolism
Biochimica et biophysica acta / Molecular cell research Molecular cell research 1867(11), 118805 - (2020) [10.1016/j.bbamcr.2020.118805]
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Journal Article
Molecular Basis of CLC Antiporter Inhibition by Fluoride
Journal of the American Chemical Society 142(16), 7254 - 7258 (2020) [10.1021/jacs.9b13588]
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Journal Article
In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives
European journal of medicinal chemistry 196, 112295 (2020) [10.1016/j.ejmech.2020.112295]
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Journal Article
Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-based Hybrid Molecular Mechanics/Coarse-Grained Approach
Journal of chemical information and modeling 60(10), 5103–5116 (2020) [10.1021/acs.jcim.0c00661]
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Journal Article
Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly
International journal of molecular sciences 21(14), 5061 - (2020) [10.3390/ijms21145061]
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Journal Article
Challenges in RNA Regulation in Huntington's Disease: Insights from Computational Studies
Israel journal of chemistry 60(7), 681-693 (2020) [10.1002/ijch.202000021]
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Journal Article
Coevolutionary Data-based Interaction Networks Approach Highlighting Key Residues across Protein Families: the Case of the G-protein Coupled Receptors
Computational and structural biotechnology journal 18, 1153-1159 (2020) [10.1016/j.csbj.2020.05.003]
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Preprint
Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960
Scientific reports (2020)
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Journal Article
Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960
Scientific reports 10(1), 3037 (2020) [10.1038/s41598-020-59289-5]
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