Publications of IAS-5/INM-9 in 2017

Journal Article Schmidt, A. (Corresponding author) ; Rossetti, G.FZJ* ; Joussen, S. ; Gründer, S. (Corresponding author)
Diminazene Is a Slow Pore Blocker of Acid-Sensing Ion Channel 1a (ASIC1a)
Molecular pharmacology 92(6), 665 - 675 (2017) [10.1124/mol.117.110064]2017 Files BibTeX | EndNote: XML, Text | RIS

Contribution to a book Martín-Santamaría, S. (Editor) ; De Vivo, M. (Corresponding author)FZJ* ; Masetti, M. (Corresponding author) ; Rossetti, G. (Corresponding author)FZJ*
Chapter 12. Molecular Modelling and Simulations Applied to Challenging Drug Discovery Targets
2017Computational Tools for Chemical Biology / Martín-Santamaría, Sonsoles (Editor) ; Cambridge : Royal Society of Chemistry, 2017, ; ISBN: ; doi:10.1039/9781788010139 Cambridge : Royal Society of Chemistry 317 - 348 (2017) [10.1039/9781788010139-00317]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article De Vivo, M. (Corresponding author)FZJ* ; Cavalli, A. (Corresponding author)
Recent advances in dynamic docking for drug discovery
Wiley interdisciplinary reviews / Computational Molecular Science 7(6), e1320 - (2017) [10.1002/wcms.1320]2017 BibTeX | EndNote: XML, Text | RIS

Journal Article La Sala, G. ; Decherchi, S. ; De Vivo, M. (Corresponding author)FZJ* ; Rocchia, W. (Corresponding author)
Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis
ACS central science 3(9), 949 - 960 (2017) [10.1021/acscentsci.7b00211]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Minniti, E. ; Byl, J. A. W. ; Riccardi, L. ; Sissi, C. ; Rosini, M. ; De Vivo, M.FZJ* ; Minarini, A. (Corresponding author) ; Osheroff, N. (Corresponding author)
Novel xanthone-polyamine conjugates as catalytic inhibitors of human topoisomerase IIα
Bioorganic & medicinal chemistry letters 27(20), 4687 - 4693 (2017) [10.1016/j.bmcl.2017.09.011]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Pesce, L.FZJ* ; Calandrini, V.FZJ* ; Marjault, H.-B. ; Lipper, C. H. ; Rossetti, G.FZJ* ; Mittler, R. ; Jennings, P. A. ; Nechushtai, R. ; Carloni, P. (Corresponding author)FZJ* ; Bauer, A.FZJ*
Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release
The journal of physical chemistry <Washington, DC> / B 121(47), 10648–10656 (2017) [10.1021/acs.jpcb.7b10584]2017 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Tarenzi, T. ; Calandrini, V. (Corresponding author)FZJ* ; Potestio, R. ; Giorgetti, A.FZJ* ; Carloni, P.FZJ*
Open Boundary Simulations of Proteins and Their Hydration Shells by Hamiltonian Adaptive Resolution Scheme
Journal of chemical theory and computation 13(11), 5647–5657 (2017) [10.1021/acs.jctc.7b00508]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Rossetti, G.FZJ* ; Carloni, P. (Corresponding author)FZJ*
Structural Modeling of Human Prion Protein's Point Mutations
2017Prion Protein / Rossetti, Giulia ; : Elsevier, 2017, ; ISSN: 18771173 ; ISBN: 9780128112267 ; doi:10.1016/bs.pmbts.2017.07.001 Amsterdam [u.a.] : Elsevier, Progress in Molecular Biology and Translational Science 150, 105 - 122 (2017) [10.1016/bs.pmbts.2017.07.001]2017 BibTeX | EndNote: XML, Text | RIS

Journal Article Fierro, F. (First author)FZJ* ; Suku, E. (First author) ; Alfonso-Prieto, M. (Corresponding author)FZJ* ; Giorgetti, A. (Corresponding author)FZJ* ; Cichon, S.FZJ* ; Carloni, P. (Last author)FZJ*
Agonist Binding to Chemosensory Receptors: A Systematic Bioinformatics Analysis
Frontiers in molecular biosciences 4, 63 (2017) [10.3389/fmolb.2017.00063]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ortega, J. A. ; Arencibia, J. M. ; La Sala, G. ; Borgogno, M. ; Bauer, I. ; Bono, L. ; Braccia, C. ; Armirotti, A. ; Girotto, S. ; Ganesan, A. ; De Vivo, M. (Corresponding author)FZJ*
Pharmacophore Identification and Scaffold Exploration to Discover Novel, Potent, and Chemically Stable Inhibitors of Acid Ceramidase in Melanoma Cells
Journal of medicinal chemistry 60(13), 5800 - 5815 (2017) [10.1021/acs.jmedchem.7b00472]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Riccardi, L. ; Gabrielli, L. ; Sun, X. ; De Biasi, F. ; Rastrelli, F. ; Mancin, F. ; De Vivo, M. (Corresponding author)FZJ*
Nanoparticle-Based Receptors Mimic Protein-Ligand Recognition
Chem 3(1), 92 - 109 (2017) [10.1016/j.chempr.2017.05.016]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Suku, E. ; Fierro, F.FZJ* ; Giorgetti, A. (Corresponding author)FZJ* ; Alfonso-Prieto, M. (Corresponding author)FZJ* ; Carloni, P.FZJ*
Multi-scale simulations of membrane proteins: The case of bitter taste receptors
Journal of science 2(1), 15 - 21 (2017) [10.1016/j.jsamd.2017.03.001]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Quan, C. ; Stamm, B. (Corresponding author)FZJ*
Meshing molecular surfaces based on analytical implicit representation
Journal of molecular graphics and modelling 71, 200 - 210 (2017) [10.1016/j.jmgm.2016.11.008]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Aviat, F. ; Levitt, A. ; Stamm, B.FZJ* ; Maday, Y. ; Ren, P. ; Ponder, J. W. ; Lagardère, L. (Corresponding author) ; Piquemal, J.-P. (Corresponding author)
Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
Journal of chemical theory and computation 13(1), 180 - 190 (2017) [10.1021/acs.jctc.6b00981]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Riccardi, L. ; Arencibia, J. M. ; Bono, L. ; Armirotti, A. ; Girotto, S. ; De Vivo, M. (Corresponding author)FZJ*
Lid domain plasticity and lipid flexibility modulate enzyme specificity in human monoacylglycerol lipase
Biochimica et biophysica acta / Molecular and cell biology of lipids 1862(5), 441 - 451 (2017) [10.1016/j.bbalip.2017.01.002]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Campaner, E. ; Rustighi, A. ; Zannini, A. ; Cristiani, A. ; Piazza, S. ; Ciani, Y. ; Kalid, O. ; Golan, G. ; Baloglu, E. ; Shacham, S. ; Valsasina, B. ; Cucchi, U. ; Pippione, A. C. ; Lolli, M. L. ; Giabbai, B. ; Storici, P. ; Carloni, P.FZJ* ; Rossetti, G.FZJ* ; Benvenuti, F. ; Bello, E. ; D’Incalci, M. ; Cappuzzello, E. ; Rosato, A. ; Del Sal, G. (Corresponding author)
A covalent PIN1 inhibitor selectively targets cancer cells by a dual mechanism of action
Nature Communications 8, 15772 - (2017) [10.1038/ncomms15772]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Weichselbaum, E. ; Österbauer, M. ; Knyazev, D. G. ; Batishchev, O. V. ; Akimov, S. A. ; Hai Nguyen, T. ; Zhang, C. ; Knör, G. ; Agmon, N. ; Carloni, P.FZJ* ; Pohl, P. (Corresponding author)
Origin of proton affinity to membrane/water interfaces
Scientific reports 7(1), 4553 (2017) [10.1038/s41598-017-04675-9]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Minnerop, M.FZJ* ; Kurzwelly, D. (Corresponding author) ; Wagner, H. (Corresponding author) ; et al
Hypomorphic mutations in POLR3A are a frequent cause of sporadic and recessive spastic ataxia.
Brain 140(6), 1561 - 1578 (2017) [10.1093/brain/awx095]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Eckei, L. ; Krieg, S. ; Bütepage, M. ; Lehmann, A. ; Gross, A. ; Lippok, B. ; Grimm, A. R. ; Kümmerer, B. M. ; Rossetti, G.FZJ* ; Lüscher, B. (Corresponding author) ; Verheugd, P. (Corresponding author)
The conserved macrodomains of the non-structural proteins of Chikungunya virus and other pathogenic positive strand RNA viruses function as mono-ADP-ribosylhydrolases
Scientific reports 7, 41746 - (2017) [10.1038/srep41746]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Villar-Piqué, A. ; Rossetti, G.FZJ* ; Ventura, S. ; Carloni, P.FZJ* ; Fernández, C. O. ; Outeiro, T. F. (Corresponding author)
Copper(II) and the pathological H50Q α-synuclein mutant: Environment meets genetics
Communicative & integrative biology 10(1), e1270484 - (2017) [10.1080/19420889.2016.1270484]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hendriks, C. M. M. ; Hartkamp, J. ; Wiezorek, S. ; Steinkamp, A.-D. ; Rossetti, G.FZJ* ; Lüscher, B. ; Bolm, C. (Corresponding author)
Sulfoximines as ATR inhibitors: Analogs of VE-821
Bioorganic & medicinal chemistry letters 27(12), 2659 - 2662 (2017) [10.1016/j.bmcl.2017.04.026]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Casasnovas, R. ; Limongelli, V. ; Tiwary, P. ; Carloni, P. (Corresponding author)FZJ* ; Parrinello, M. (Corresponding author)
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations
Journal of the American Chemical Society 139(13), 4780 - 4788 (2017) [10.1021/jacs.6b12950]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Sena, D. M. ; Cong, X. (Corresponding author) ; Giorgetti, A. ; Kless, A. ; Carloni, P. (Corresponding author)FZJ*
Structural heterogeneity of the $μ$-opioid receptor’s conformational ensemble in the apo state
Scientific reports 7, 45761 (2017) [10.1038/srep45761]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Nguyen, V. D. ; Nguyen, T. T. (Corresponding author) ; Carloni, P.FZJ*
DNA like-charge attraction and overcharging by divalent counterions in the presence of divalent co-ions
Journal of biological physics 13(2), 185-195 (2017) [10.1007/s10867-017-9443-x]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Bochicchio, A.FZJ* ; Jordaan, S. ; Losasso, V. ; Chetty, S. ; Casasnovas Perera, R.FZJ* ; Ippoliti, E.FZJ* ; Barth, S. (Corresponding author) ; Carloni, P. (Corresponding author)FZJ*
Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation
Biomedicines 5(1), 9 (2017) [10.3390/biomedicines5010009]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Li, J.FZJ* ; Lyu, W.RWTH*FZJ* ; Rossetti, G.FZJ* ; Konijnenberg, A. ; Natalello, A. ; Ippoliti, E.FZJ* ; Orozco, M. ; Sobott, F. ; Grandori, R. ; Carloni, P. (Corresponding author)FZJ*
Proton Dynamics in Protein Mass Spectrometry
The journal of physical chemistry letters 8(6), 1105 - 1112 (2017) [10.1021/acs.jpclett.7b00127]2017 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Li, J.GRS Aachen* ; Vervoorts, J. ; Carloni, P.FZJ* ; Rossetti, G. (Corresponding author)FZJ* ; Lüscher, B. (Corresponding author)
Structural prediction of the interaction of the tumor suppressor p27$^{KIP1}$ with cyclin A/CDK2 identifies a novel catalytically relevant determinant
BMC bioinformatics 18(1), 15 (2017) [10.1186/s12859-016-1411-0]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ponzoni, L. (Corresponding author) ; Rossetti, G. (Corresponding author)FZJ* ; Maggi, L. ; Giorgetti, A.FZJ* ; Carloni, P.FZJ* ; Micheletti, C.
Unifying view of mechanical and functional hotspots across class A GPCRs
PLoS Computational Biology 13(2), e1005381 - (2017) [10.1371/journal.pcbi.1005381]2017 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Last Modified: 12.06.2024