Alessandra Magistrato - Publications

SISSA, Trieste, Trieste, Friuli-Venezia Giulia, Italy 

89 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Caciolla J, Martini S, Spinello A, Pavlin M, Turrini E, Simonelli F, Belluti F, Rampa A, Bisi A, Fimognari C, Zaffaroni N, Gobbi S, Magistrato A. Balanced dual acting compounds targeting aromatase and estrogen receptor α as an emerging therapeutic opportunity to counteract estrogen responsive breast cancer. European Journal of Medicinal Chemistry. 224: 113733. PMID 34364162 DOI: 10.1016/j.ejmech.2021.113733  1
2021 Janoš P, Magistrato A. All-Atom Simulations Uncover the Molecular Terms of the NKCC1 Transport Mechanism. Journal of Chemical Information and Modeling. PMID 34213892 DOI: 10.1021/acs.jcim.1c00551  1
2021 Spinello A, Saltalamacchia A, Borišek J, Magistrato A. Allosteric Cross-Talk among Spike's Receptor-Binding Domain Mutations of the SARS-CoV-2 South African Variant Triggers an Effective Hijacking of Human Cell Receptor. The Journal of Physical Chemistry Letters. 5987-5993. PMID 34161095 DOI: 10.1021/acs.jpclett.1c01415  1
2021 Laporte S, Magistrato A. Deciphering the Molecular Terms of Arp2/3 Allosteric Regulation from All-Atom Simulations and Dynamical Network Theory. The Journal of Physical Chemistry Letters. 12: 5384-5389. PMID 34077215 DOI: 10.1021/acs.jpclett.1c00940  1
2021 Palermo G, Spinello A, Saha A, Magistrato A. Frontiers of metal-coordinating drug design. Expert Opinion On Drug Discovery. 16: 497-511. PMID 33874825 DOI: 10.1080/17460441.2021.1851188  1
2021 Xu J, Simonelli F, Li X, Spinello A, Laporte S, Torre V, Magistrato A. Molecular Mechanisms of the Blockage of Glioblastoma Motility. Journal of Chemical Information and Modeling. PMID 33861592 DOI: 10.1021/acs.jcim.1c00279  1
2021 Pirc K, Hodnik V, Snoj T, Lenarčič T, Caserman S, Podobnik M, Böhm H, Albert I, Kotar A, Plavec J, Borišek J, Damuzzo M, Magistrato A, Brus B, Sosič I, et al. Nep1-like proteins as a target for plant pathogen control. Plos Pathogens. 17: e1009477. PMID 33857257 DOI: 10.1371/journal.ppat.1009477  1
2021 Denish PR, Fenger JA, Powers R, Sigurdson GT, Grisanti L, Guggenheim KG, Laporte S, Li J, Kondo T, Magistrato A, Moloney MP, Riley M, Rusishvili M, Ahmadiani N, Baroni S, et al. Discovery of a natural cyan blue: A unique food-sourced anthocyanin could replace synthetic brilliant blue. Science Advances. 7. PMID 33827818 DOI: 10.1126/sciadv.abe7871  1
2021 Spinello A, Borisek J, Pavlin M, Janos P, Magistrato A. Computing metal-binding proteins for therapeutic benefit. Chemmedchem. PMID 33740297 DOI: 10.1002/cmdc.202100109  1
2021 Borišek J, Casalino L, Saltalamacchia A, Mays SG, Malcovati L, Magistrato A. Atomic-Level Mechanism of Pre-mRNA Splicing in Health and Disease. Accounts of Chemical Research. 54: 144-154. PMID 33317262 DOI: 10.1021/acs.accounts.0c00578  1
2020 Mardirossian M, Sola R, Beckert B, Valencic E, Collis DWP, Borišek J, Armas F, Di Stasi A, Buchmann J, Syroegin EA, Polikanov Y, Magistrato A, Hilpert K, Wilson DN, Scocchi M. Peptide inhibitors of bacterial protein synthesis with broad spectrum and SbmA-independent bactericidal activity against clinical pathogens. Journal of Medicinal Chemistry. PMID 32787108 DOI: 10.1021/Acs.Jmedchem.0C00665  1
2020 Janoš P, Spinello A, Magistrato A. All-atom simulations to studying metallodrugs/target interactions. Current Opinion in Chemical Biology. 61: 1-8. PMID 32781390 DOI: 10.1016/J.Cbpa.2020.07.005  1
2020 Zhang C, Schilirò T, Gea M, Bianchi S, Spinello A, Magistrato A, Gilardi G, Di Nardo G. Molecular Basis for Endocrine Disruption by Pesticides Targeting Aromatase and Estrogen Receptor. International Journal of Environmental Research and Public Health. 17. PMID 32764486 DOI: 10.3390/Ijerph17165664  1
2020 Spinello A, Saltalamacchia A, Magistrato A. Is the Rigidity of SARS-CoV-2 Spike Receptor-Binding Motif the Hallmark for Its Enhanced Infectivity? Insights from All-Atoms Simulations. The Journal of Physical Chemistry Letters. PMID 32463239 DOI: 10.1021/Acs.Jpclett.0C01148  1
2020 Caciolla J, Spinello A, Martini S, Bisi A, Zaffaroni N, Gobbi S, Magistrato A. Targeting Orthosteric and Allosteric Pockets of Aromatase via Dual-Mode Novel Azole Inhibitors. Acs Medicinal Chemistry Letters. 11: 732-739. PMID 32435378 DOI: 10.1021/Acsmedchemlett.9B00591  1
2020 Perkal O, Qasem Z, Turgeman M, Schwartz R, Gevorkyan-Airapetov L, Pavlin M, Magistrato A, Major DT, Ruthstein S. Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study. The Journal of Physical Chemistry. B. PMID 32396355 DOI: 10.1021/Acs.Jpcb.0C01744  1
2020 Saltalamacchia A, Casalino L, Borišek J, Batista VS, Rivalta I, Magistrato A. Decrypting the information exchange pathways across the spliceosome machinery. Journal of the American Chemical Society. PMID 32275149 DOI: 10.1021/Jacs.0C02036  1
2020 Ritacco I, Saltalamacchia A, Spinello A, Ippoliti E, Magistrato A. All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s. The Journal of Physical Chemistry Letters. 1189-1193. PMID 31986051 DOI: 10.1021/Acs.Jpclett.9B03798  1
2019 Borišek J, Saltalamacchia A, Gallì A, Palermo G, Molteni E, Malcovati L, Magistrato A. Disclosing the Impact of Carcinogenic SF3b Mutations on Pre-mRNA Recognition Via All-Atom Simulations. Biomolecules. 9. PMID 31640290 DOI: 10.3390/biom9100633  1
2019 Pavlin M, Gelsomino L, Barone I, Spinello A, Catalano S, Andò S, Magistrato A. Structural, Thermodynamic, and Kinetic Traits of Antiestrogen-Compounds Selectively Targeting the Y537S Mutant Estrogen Receptor α Transcriptional Activity in Breast Cancer Cell Lines. Frontiers in Chemistry. 7: 602. PMID 31552220 DOI: 10.3389/Fchem.2019.00602  1
2019 Borišek J, Saltalamacchia A, Spinello A, Magistrato A. Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators. Journal of Chemical Information and Modeling. PMID 31539251 DOI: 10.1021/Acs.Jcim.9B00635  1
2019 Lenarčič T, Pirc K, Hodnik V, Albert I, Borišek J, Magistrato A, Nürnberger T, Podobnik M, Anderluh G. Molecular basis for functional diversity among microbial Nep1-like proteins. Plos Pathogens. 15: e1007951. PMID 31479498 DOI: 10.1371/Journal.Ppat.1007951  1
2019 Casalino L, Magistrato A. Unraveling the Molecular Mechanism of Pre-mRNA Splicing From Multi-Scale Simulations. Frontiers in Molecular Biosciences. 6: 62. PMID 31448284 DOI: 10.3389/Fmolb.2019.00062  1
2019 Spinello A, Ritacco I, Magistrato A. Recent advances in computational design of potent aromatase inhibitors: open-eye on endocrine-resistant breast cancers. Expert Opinion On Drug Discovery. 1-12. PMID 31339372 DOI: 10.1080/17460441.2019.1646245  1
2019 Pavlin M, Qasem Z, Sameach H, Gevorkyan-Airapetov L, Ritacco I, Ruthstein S, Magistrato A. Unraveling the Impact of Cysteine-to-Serine Mutations on the Structural and Functional Properties of Cu(I)-Binding Proteins. International Journal of Molecular Sciences. 20. PMID 31337158 DOI: 10.3390/Ijms20143462  1
2019 Qasem Z, Pavlin M, Ritacco I, Gevorkyan-Airapetov L, Magistrato A, Ruthstein S. The pivotal role of MBD4-ATP7B in the human Cu(i) excretion path as revealed by EPR experiments and all-atom simulations. Metallomics : Integrated Biometal Science. PMID 31187846 DOI: 10.1039/C9Mt00067D  1
2019 Magistrato A, Pavlin M, Qasem Z, Ruthstein S. Copper trafficking in eukaryotic systems: current knowledge from experimental and computational efforts. Current Opinion in Structural Biology. 58: 26-33. PMID 31176065 DOI: 10.1016/J.Sbi.2019.05.002  1
2019 Ritacco I, Spinello A, Ippoliti E, Magistrato A. The Post-Translational Regulation of CYP450s Metabolism as Revealed by All-Atoms Simulations of the Aromatase Enzyme. Journal of Chemical Information and Modeling. PMID 31033287 DOI: 10.1021/Acs.Jcim.9B00157  1
2019 Rusishvili M, Grisanti L, Laporte S, Micciarelli M, Rosa M, Robbins RJ, Collins T, Magistrato A, Baroni S. Unraveling the molecular mechanisms of color expression in anthocyanins. Physical Chemistry Chemical Physics : Pccp. PMID 30968901 DOI: 10.1039/C9Cp00747D  1
2019 Sgrignani J, Casalino L, Doro F, Spinello A, Magistrato A. Can multiscale simulations unravel the function of metallo-enzymes to improve knowledge-based drug discovery? Future Medicinal Chemistry. PMID 30938544 DOI: 10.4155/Fmc-2018-0495  1
2019 Palermo G, Casalino L, Magistrato A, Andrew McCammon J. Understanding the mechanistic basis of non-coding RNA through molecular dynamics simulations. Journal of Structural Biology. PMID 30880083 DOI: 10.1016/J.Jsb.2019.03.004  1
2019 Cusimano MG, Spinello A, Barone G, Schillaci D, Cascioferro S, Magistrato A, Parrino B, Arizza V, Vitale M. A Synthetic Derivative of Antimicrobial Peptide Holothuroidin 2 from Mediterranean Sea Cucumber () in the Control of . Marine Drugs. 17. PMID 30857142 DOI: 10.3390/Md17030159  1
2019 Spinello A, Martini S, Berti F, Pennati M, Pavlin M, Sgrignani J, Grazioso G, Colombo G, Zaffaroni N, Magistrato A. Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer. European Journal of Medicinal Chemistry. 168: 253-262. PMID 30822713 DOI: 10.1016/J.Ejmech.2019.02.045  1
2018 Spinello A, Vecile E, Abbate A, Dobrina A, Magistrato A. How Can Interleukin-1 Receptor Antagonist Modulate Distinct Cell Death Pathways? Journal of Chemical Information and Modeling. PMID 30586302 DOI: 10.1021/Acs.Jcim.8B00565  1
2018 Casalino L, Palermo G, Spinello A, Rothlisberger U, Magistrato A. All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome. Proceedings of the National Academy of Sciences of the United States of America. PMID 29891649 DOI: 10.1073/Pnas.1802963115  1
2018 Spinello A, Pavlin M, Casalino L, Magistrato A. A Dehydrogenase Dual Hydrogen Abstraction Mechanism promotes Estrogen Biosynthesis. Can we Expand the Functional Annotation of the Aromatase Enzyme? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29770981 DOI: 10.1002/Chem.201802025  1
2018 Pavlin M, Spinello A, Pennati M, Zaffaroni N, Gobbi S, Bisi A, Colombo G, Magistrato A. A Computational Assay of Estrogen Receptor α Antagonists Reveals the Key Common Structural Traits of Drugs Effectively Fighting Refractory Breast Cancers. Scientific Reports. 8: 649. PMID 29330437 DOI: 10.1038/S41598-017-17364-4  1
2017 Magistrato A. Direct in silico visualization of ligands channelling through proteins: The next-generation frontier of computational biology: Comment on 'Ligand diffusion via enhanced sampling molecular dynamics' by Jakub Rydzewski and Wieslaw Nowak. Physics of Life Reviews. 22: 82-84. PMID 28818495 DOI: 10.1016/J.Plrev.2017.08.004  0.01
2017 Spinello A, Magistrato A. An omics perspective to the molecular mechanisms of anticancer metallo-drugs in the computational microscope era. Expert Opinion On Drug Discovery. 12: 813-825. PMID 28604114 DOI: 10.1080/17460441.2017.1340272  1
2017 Magistrato A, Sgrignani J, Krause R, Cavalli A. Single or Multiple Access Channels to the CYP450s Active Site? an Answer from Free Energy Simulations of the Human Aromatase Enzyme. The Journal of Physical Chemistry Letters. PMID 28423275 DOI: 10.1021/Acs.Jpclett.7B00697  1
2016 Casalino L, Palermo G, Abdurakhmonova N, Rothlisberger U, Magistrato A. Development of Site-Specific Mg(2+)-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations. Journal of Chemical Theory and Computation. PMID 28001405 DOI: 10.1021/Acs.Jctc.6B00905  1
2016 Sgrignani J, Cavalli A, Colombo G, Magistrato A. Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations. Mini Reviews in Medicinal Chemistry. 16: 1112-24. PMID 27337972 DOI: 10.2174/1389557516666160623101129  1
2016 Casalino L, Palermo G, Rothlisberger U, Magistrato A. Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns. Journal of the American Chemical Society. 138: 10374-7. PMID 27309711 DOI: 10.1021/Jacs.6B01363  1
2016 Palermo G, Magistrato A, Riedel T, von Erlach T, Davey CA, Dyson PJ, Rothlisberger U. Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies. Chemmedchem. 11: 1199-210. PMID 26634638 DOI: 10.1002/Cmdc.201500478  1
2015 Sgrignani J, Iannuzzi M, Magistrato A. Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations Journal of Chemical Information and Modeling. 55: 2218-2226. PMID 26381712 DOI: 10.1021/Acs.Jcim.5B00249  1
2015 De Leo F, Magistrato A, Bonifazi D. Interfacing proteins with graphitic nanomaterials: from spontaneous attraction to tailored assemblies. Chemical Society Reviews. 44: 6916-53. PMID 26139348 DOI: 10.1039/C5Cs00190K  1
2015 Napolitano LM, Bisha I, De March M, Marchesi A, Arcangeletti M, Demitri N, Mazzolini M, Rodriguez A, Magistrato A, Onesti S, Laio A, Torre V. A structural, functional, and computational analysis suggests pore flexibility as the base for the poor selectivity of CNG channels. Proceedings of the National Academy of Sciences of the United States of America. 112: E3619-28. PMID 26100907 DOI: 10.1073/Pnas.1503334112  1
2014 Bisha I, Rodriguez A, Laio A, Magistrato A. Metadynamics simulations reveal a Na+ independent exiting path of galactose for the inward-facing conformation of vSGLT. Plos Computational Biology. 10: e1004017. PMID 25522004 DOI: 10.1371/Journal.Pcbi.1004017  1
2014 Sgrignani J, Bon M, Colombo G, Magistrato A. Computational approaches elucidate the allosteric mechanism of human aromatase inhibition: a novel possible route to Small-molecule regulation of CYP450s activities? Journal of Chemical Information and Modeling. 54: 2856-68. PMID 25178092 DOI: 10.1021/Ci500425Y  1
2014 Vargiu AV, Magistrato A. Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations. Chemmedchem. 9: 1966-81. PMID 25099999 DOI: 10.1002/Cmdc.201402203  0.01
2014 Franco D, Vargiu AV, Magistrato A. Ru[(bpy)₂(dppz)]²⁺ and Rh[(bpy)₂(chrysi)]³⁺ targeting double strand DNA: the shape of the intercalating ligand tunes the free energy landscape of deintercalation. Inorganic Chemistry. 53: 7999-8008. PMID 25055302 DOI: 10.1021/Ic5008523  0.01
2014 Vidossich P, Magistrato A. QM/MM molecular dynamics studies of metal binding proteins. Biomolecules. 4: 616-45. PMID 25006697 DOI: 10.3390/biom4030616  0.01
2013 Bisha I, Laio A, Magistrato A, Giorgetti A, Sgrignani J. A Candidate Ion-Retaining State in the Inward-Facing Conformation of Sodium/Galactose Symporter: Clues from Atomistic Simulations. Journal of Chemical Theory and Computation. 9: 1240-6. PMID 26588767 DOI: 10.1021/Ct3008233  1
2013 De Leo F, Sgrignani J, Bonifazi D, Magistrato A. Structural and dynamic properties of monoclonal antibodies immobilized on CNTs: a computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 12281-93. PMID 23893827 DOI: 10.1002/Chem.201301376  1
2013 Franco D, Sgrignani J, Bussi G, Magistrato A. Structural role of uracil DNA glycosylase for the recognition of uracil in DNA duplexes. Clues from atomistic simulations. Journal of Chemical Information and Modeling. 53: 1371-87. PMID 23705837 DOI: 10.1021/Ci4001647  1
2013 Sgrignani J, Magistrato A. First-principles modeling of biological systems and structure-based drug-design. Current Computer-Aided Drug Design. 9: 15-34. PMID 23106775 DOI: 10.2174/1573409911309010003  1
2013 Marega R, De Leo F, Pineux F, Sgrignani J, Magistrato A, Naik AD, Garcia Y, Flamant L, Michiels C, Bonifazi D. Functionalized Fe-filled multiwalled carbon nanotubes as multifunctional scaffolds for magnetization of cancer cells Advanced Functional Materials. 23: 3173-3184. DOI: 10.1002/Adfm.201202898  1
2012 Sgrignani J, Magistrato A. Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study. Journal of Chemical Information and Modeling. 52: 1595-606. PMID 22621202 DOI: 10.1021/Ci300151H  1
2012 Sgrignani J, Magistrato A, Dal Peraro M, Vila AJ, Carloni P, Pierattelli R. On the active site of mononuclear B1 metallo β-lactamases: a computational study. Journal of Computer-Aided Molecular Design. 26: 425-35. PMID 22532071 DOI: 10.1007/S10822-012-9571-0  1
2012 Vargiu AV, Magistrato A. Detecting DNA mismatches with metallo-insertors: a molecular simulation study. Inorganic Chemistry. 51: 2046-57. PMID 22288501 DOI: 10.1021/Ic201659V  0.01
2012 Sgrignani J, Magistrato A. The structural role of Mg2+ ions in a class I RNA polymerase ribozyme: a molecular simulation study. The Journal of Physical Chemistry. B. 116: 2259-68. PMID 22268599 DOI: 10.1021/Jp206475D  1
2011 Sgrignani J, Franco D, Magistrato A. Theoretical studies of homogeneous catalysts mimicking nitrogenase. Molecules (Basel, Switzerland). 16: 442-65. PMID 21221062 DOI: 10.3390/Molecules16010442  1
2010 Musiani F, Bertoša B, Magistrato A, Zambelli B, Turano P, Losasso V, Micheletti C, Ciurli S, Carloni P. Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni(2.). Journal of Chemical Theory and Computation. 6: 3503-15. PMID 26617100 DOI: 10.1021/Ct900635Z  1
2010 Rossetti G, Magistrato A, Pastore A, Carloni P. Hydrogen Bonding Cooperativity in polyQ β-Sheets from First Principle Calculations. Journal of Chemical Theory and Computation. 6: 1777-82. PMID 26615838 DOI: 10.1021/Ct900476E  1
2010 Binolfi A, Rodriguez EE, Valensin D, D'Amelio N, Ippoliti E, Obal G, Duran R, Magistrato A, Pritsch O, Zweckstetter M, Valensin G, Carloni P, Quintanar L, Griesinger C, Fernández CO. Bioinorganic chemistry of Parkinson's disease: structural determinants for the copper-mediated amyloid formation of alpha-synuclein. Inorganic Chemistry. 49: 10668-79. PMID 20964419 DOI: 10.1021/Ic1016752  1
2010 Musiani F, Bertoša B, Magistrato A, Zambelli B, Turano P, Losasso V, Micheletti C, Ciurli S, Carloni P. Computational study of the DNA-binding protein helicobacter pylori NikR: The role of Ni2+ Journal of Chemical Theory and Computation. 6: 3503-3515. DOI: 10.1021/ct900635z  1
2009 Robertazzi A, Vargiu AV, Magistrato A, Ruggerone P, Carloni P, de Hoog P, Reedijk J. Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations. The Journal of Physical Chemistry. B. 113: 10881-90. PMID 19719275 DOI: 10.1021/Jp901210G  1
2009 Simona F, Magistrato A, Dal Peraro M, Cavalli A, Vila AJ, Carloni P. Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme. The Journal of Biological Chemistry. 284: 28164-71. PMID 19671702 DOI: 10.1074/Jbc.M109.049502  1
2009 Sooambar C, Troiani V, Bruno C, Marcaccio M, Paolucci F, Listorti A, Belbakra A, Armaroli N, Magistrato A, De Zorzi R, Geremia S, Bonifazi D. Synthesis, photophysical, electrochemical, and electrochemiluminescent properties of 5,15-bis(9-anthracenyl)porphyrin derivatives. Organic & Biomolecular Chemistry. 7: 2402-13. PMID 19462051 DOI: 10.1039/B820210A  1
2009 Brancia FL, Stener M, Magistrato A. A density functional theory (DFT) study on gas-phase proton transfer reactions of derivatized and underivatized peptide ions generated by matrix-assisted laser desorption ionization. Journal of the American Society For Mass Spectrometry. 20: 1327-33. PMID 19372050 DOI: 10.1016/J.Jasms.2009.03.008  0.01
2008 Hong R, Magistrato A, Carloni P. Anthrax Lethal Factor Investigated by Molecular Simulations. Journal of Chemical Theory and Computation. 4: 1745-56. PMID 26620178 DOI: 10.1021/Ct8001877  1
2008 Rossetti G, Magistrato A, Pastore A, Persichetti F, Carloni P. Structural properties of polyglutamine aggregates investigated via molecular dynamics simulations. The Journal of Physical Chemistry. B. 112: 16843-50. PMID 19367817 DOI: 10.1021/Jp806548P  1
2008 Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Dissociation of minor groove binders from DNA: insights from metadynamics simulations. Nucleic Acids Research. 36: 5910-21. PMID 18801848 DOI: 10.1093/Nar/Gkn561  1
2008 Vargiu AV, Robertazzi A, Magistrato A, Ruggerone P, Carloni P. The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations. The Journal of Physical Chemistry. B. 112: 4401-9. PMID 18348562 DOI: 10.1021/Jp710078Y  1
2008 Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Sliding of alkylating anticancer drugs along the minor groove of DNA: new insights on sequence selectivity. Biophysical Journal. 94: 550-61. PMID 18160662 DOI: 10.1529/biophysj.107.113308  1
2008 Otyepka M, Banás P, Magistrato A, Carloni P, Damborský J. Second step of hydrolytic dehalogenation in haloalkane dehalogenase investigated by QM/MM methods. Proteins. 70: 707-17. PMID 17729274 DOI: 10.1002/Prot.21523  1
2008 Spiegel K, Magistrato A, Maurer P, Ruggerone P, Rothlisberger U, Carloni P, Reedijk J, Klein ML. Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. Journal of Computational Chemistry. 29: 38-49. PMID 17705162 DOI: 10.1002/Jcc.20739  1
2007 Magistrato A, Robertazzi A, Carloni P. Nitrogen Fixation by a Molybdenum Catalyst Mimicking the Function of the Nitrogenase Enzyme:  A Critical Evaluation of DFT and Solvent Effects. Journal of Chemical Theory and Computation. 3: 1708-20. PMID 26627617 DOI: 10.1021/Ct700094Y  1
2007 Spiegel K, Magistrato A, Carloni P, Reedijk J, Klein ML. Azole-bridged diplatinum anticancer compounds. Modulating DNA flexibility to escape repair mechanism and avoid cross resistance. The Journal of Physical Chemistry. B. 111: 11873-6. PMID 17927270 DOI: 10.1021/Jp0762323  1
2007 Simona F, Magistrato A, Vera DM, Garau G, Vila AJ, Carloni P. Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila. Proteins. 69: 595-605. PMID 17623844 DOI: 10.1002/Prot.21476  1
2007 Corral E, Hotze AC, Magistrato A, Reedijk J. Interaction between the DNA model base 9-ethylguanine and a group of ruthenium polypyridyl complexes: kinetics and conformational temperature dependence. Inorganic Chemistry. 46: 6715-22. PMID 17616123 DOI: 10.1021/Ic070092U  1
2007 Robertazzi A, Magistrato A, de Hoog P, Carloni P, Reedijk J. Density functional theory studies on copper phenanthroline complexes. Inorganic Chemistry. 46: 5873-81. PMID 17585756 DOI: 10.1021/Ic0618908  1
2006 Cascella M, Magistrato A, Tavernelli I, Carloni P, Rothlisberger U. Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa. Proceedings of the National Academy of Sciences of the United States of America. 103: 19641-6. PMID 17179046 DOI: 10.1073/Pnas.0607890103  1
2006 Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Anthramycin-DNA binding explored by molecular simulations. The Journal of Physical Chemistry. B. 110: 24687-95. PMID 17134232 DOI: 10.1021/Jp063155N  1
2006 Spiegel K, Magistrato A. Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations. Organic & Biomolecular Chemistry. 4: 2507-17. PMID 16791311 DOI: 10.1039/B604263P  1
2006 Magistrato A, Ruggerone P, Spiegel K, Carloni P, Reedijk J. Binding of novel azole-bridged dinuclear platinum(II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 110: 3604-13. PMID 16494416 DOI: 10.1021/Jp054828P  1
2004 Krumper JR, Gerisch M, Magistrato A, Rothlisberger U, Bergman RG, Tilley TD. Unusual Ar-H/Rh-H J(HH) NMR coupling in complexes of rhodium(III): experimental evidence and theoretical support for an eta1-arene structure. Journal of the American Chemical Society. 126: 12492-502. PMID 15453783 DOI: 10.1021/Ja047665B  1
2004 Magistrato A, Woo TK, Togni A, Rothlisberger U. Enantioselective palladium-catalyzed hydrosilylation of styrene: Detailed reaction mechanism from first-principles and hybrid QM/MM molecular dynamics simulations Organometallics. 23: 3218-3227. DOI: 10.1021/Om049969C  1
2001 Loss S, Magistrato A, Cataldo L, Hoffmann S, Geoffroy M, Röthlisberger U, Grützmacher H. Isolation of a Highly Persistent Diphosphanyl Radical: The Phosphorus Analogue of a Hydrazyl This work was supported by the ETH Zürich and Swiss National Science Foundation. Angewandte Chemie (International Ed. in English). 40: 723-726. PMID 11241603 DOI: 10.1002/1521-3773(20010216)40:4<723::Aid-Anie7230>3.0.Co;2-8  0.08
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