Andrea Cavalli

Andrea Cavalli

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Andrea Cavalli

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Controlled Iontophoretic Delivery in Vitro and in Vivo of ARN14140-A Multitarget Compound for Alzheimer's Disease.

Mol Pharm 2019 Jul 5. Epub 2019 Jul 5.

School of Pharmaceutical Sciences , University of Geneva and University of Lausanne , Geneva , Switzerland.

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http://dx.doi.org/10.1021/acs.molpharmaceut.9b00252DOI Listing
July 2019

Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.

J Chem Theory Comput 2019 Jul 12. Epub 2019 Jul 12.

Computational and Chemical Biology , Fondazione Istituto Italiano di Tecnologia , via Morego 30 , 16163 Genova , Italy.

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http://dx.doi.org/10.1021/acs.jctc.9b00104DOI Listing
July 2019

Kinetics of Drug Binding and Residence Time.

Annu Rev Phys Chem 2019 Jun 20;70:143-171. Epub 2019 Feb 20.

Department of Pharmacy and Biotechnology, University of Bologna, I-40126 Bologna, Italy.

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http://dx.doi.org/10.1146/annurev-physchem-042018-052340DOI Listing
June 2019

DDR1 role in fibrosis and its pharmacological targeting.

Biochim Biophys Acta Mol Cell Res 2019 Apr 5. Epub 2019 Apr 5.

Roche Pharma Research and Early Development, Roche Innovation Center Basel, Switzerland; School of Pharmaceutical Sciences, University of Geneva, Geneva, Switzerland. Electronic address:

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http://dx.doi.org/10.1016/j.bbamcr.2019.04.004DOI Listing
April 2019

Inhibition of Serine Palmitoyltransferase by a Small Organic Molecule Promotes Neuronal Survival after Astrocyte Amyloid Beta 1-42 Injury.

ACS Chem Neurosci 2019 Mar 11;10(3):1627-1635. Epub 2018 Dec 11.

Computational and Chemical Biology , Istituto Italiano di Tecnologia , Via Morego 30 , 16163 Genova , Italy.

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http://pubs.acs.org/doi/10.1021/acschemneuro.8b00556
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http://dx.doi.org/10.1021/acschemneuro.8b00556DOI Listing
March 2019

Rad51/BRCA2 disruptors inhibit homologous recombination and synergize with olaparib in pancreatic cancer cells.

Eur J Med Chem 2019 Mar 10;165:80-92. Epub 2019 Jan 10.

Department of Pharmacy and Biotechnology, University of Bologna, Via Belmeloro 6, 40126, Bologna, Italy; Computational & Chemical Biology, Istituto Italiano di Tecnologia, via Morego 30, 16163, Genova, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2019.01.008DOI Listing
March 2019

Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.

J Chem Inf Model 2019 Jan 13;59(1):535-549. Epub 2018 Dec 13.

Department of Pharmacy and Biotechnology , Alma Mater Studiorum-Università di Bologna , via Belmeloro 6 , I-40126 Bologna , Italy.

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http://dx.doi.org/10.1021/acs.jcim.8b00614DOI Listing
January 2019

Dioxygen, an unexpected carbonic anhydrase ligand.

J Enzyme Inhib Med Chem 2018 Dec;33(1):999-1005

d Dipartimento NEUROFARBA - Pharmaceutical and Nutraceutical Section , Sesto Fiorentino (FI) , Italia.

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http://dx.doi.org/10.1080/14756366.2018.1475371DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6010096PMC
December 2018

Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors.

J Chem Inf Model 2018 Nov 5;58(11):2255-2265. Epub 2018 Nov 5.

Department of Pharmacy and Biotechnology , Alma Mater Studiorum - Università di Bologna , Via Belmeloro 6 , 40126 , Bologna , Italy.

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http://dx.doi.org/10.1021/acs.jcim.8b00518DOI Listing
November 2018

How phosphorylation influences E1 subunit pyruvate dehydrogenase: A computational study.

Sci Rep 2018 Oct 2;8(1):14683. Epub 2018 Oct 2.

Institute for Research in Biomedicine (IRB), Università della Svizzera Italiana (USI), Via Vincenzo Vela 6, CH-6500, Bellinzona, Switzerland.

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http://www.nature.com/articles/s41598-018-33048-z
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http://dx.doi.org/10.1038/s41598-018-33048-zDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6168537PMC
October 2018

Addendum to BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

J Chem Inf Model 2018 Aug 3;58(8):1721. Epub 2018 Aug 3.

Computational Sciences , Istituto Italiano di Tecnologia , Via Morego 30 , 16163 Genova , Italy.

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http://dx.doi.org/10.1021/acs.jcim.8b00489DOI Listing
August 2018

Intraoperative Ultrasound Appearance of a Pancreatic Cerebral Metastasis: A Case Report.

J Neurol Surg A Cent Eur Neurosurg 2018 Jul 23;79(4):337-340. Epub 2018 Mar 23.

Department of Neurosurgery and Gamma Knife Radiosurgery, IRCCS San Raffaele Scientific Institute, Vita-Salute San Raffaele University, Milan, Italy.

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http://dx.doi.org/10.1055/s-0037-1608874DOI Listing
July 2018

Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts.

Sci Rep 2018 Jul 24;8(1):11112. Epub 2018 Jul 24.

Linderstrøm-Lang Centre for Protein Science, Department of Biology, University of Copenhagen, Ole Maaløes Vej 5, Copenhagen, DK, 2200, Denmark.

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http://dx.doi.org/10.1038/s41598-018-29357-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6057941PMC
July 2018

Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.

Biochemistry 2018 05 1;57(19):2876-2888. Epub 2018 May 1.

Center for Nano Science and Technology @ PoliMi , Istituto Italiano di Tecnologia , via Giovanni Pascoli 70/3 , 20133 Milano , Italy.

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http://dx.doi.org/10.1021/acs.biochem.8b00288DOI Listing
May 2018

Structural Biology of STAT3 and Its Implications for Anticancer Therapies Development.

Int J Mol Sci 2018 May 28;19(6). Epub 2018 May 28.

Institute for Research in Biomedicine (IRB), Università della Svizzera Italiana (USI), Via Vincenzo Vela 6, CH-6500, Bellinzona, Switzerland.

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http://dx.doi.org/10.3390/ijms19061591DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6032208PMC
May 2018

Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach.

J Chem Theory Comput 2018 Mar 9;14(3):1727-1736. Epub 2018 Feb 9.

CONCEPT Lab , Istituto Italiano di Tecnologia , via Morego, 30 , I-16163 Genoa , Italy.

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http://dx.doi.org/10.1021/acs.jctc.7b01088DOI Listing
March 2018

Pediatric cerebellar pilocytic astrocytoma presenting with spontaneous intratumoral hemorrhage.

Neurosurg Rev 2018 Mar 22. Epub 2018 Mar 22.

Department of Neurosurgery and Gamma Knife Radiosurgery, IRCCS San Raffaele Scientific Institute, Vita-Salute San Raffaele University, Via Olgettina 60, 20132, Milan, Italy.

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http://dx.doi.org/10.1007/s10143-018-0969-6DOI Listing
March 2018

BACE-1 Inhibitors: From Recent Single-Target Molecules to Multitarget Compounds for Alzheimer's Disease.

J Med Chem 2018 02 8;61(3):619-637. Epub 2017 Aug 8.

CompuNet, Istituto Italiano di Tecnologia , Via Morego 30, 16163 Genova, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00393DOI Listing
February 2018

Effectiveness of Gamma Knife Radiosurgery in Improving Psychophysical Performance and Patient's Quality of Life in Idiopathic Trigeminal Neuralgia.

World Neurosurg 2018 Feb 24;110:e776-e785. Epub 2017 Nov 24.

Department of Neurosurgery, San Raffaele Scientific Institute, Vita-Salute University, Milan, Italy.

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http://dx.doi.org/10.1016/j.wneu.2017.11.096DOI Listing
February 2018

BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery.

J Chem Inf Model 2018 02 31;58(2):219-224. Epub 2018 Jan 31.

Computational Sciences, Istituto Italiano di Tecnologia , Via Morego 30, 16163 Genova, Italy.

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http://dx.doi.org/10.1021/acs.jcim.7b00680DOI Listing
February 2018

Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations.

J Chem Inf Model 2018 02 9;58(2):490-500. Epub 2018 Feb 9.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum-Università di Bologna , Via Belmeloro 6, 40126, Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jcim.7b00674DOI Listing
February 2018

Microbiota-Host Transgenomic Metabolism, Bioactive Molecules from the Inside.

J Med Chem 2018 01 3;61(1):47-61. Epub 2017 Aug 3.

Department of Pharmacy and Biotechnology, University of Bologna , Via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00244DOI Listing
January 2018

Quasi-Static Resonances in the Visible Spectrum from All-Dielectric Intermediate Band Semiconductor Nanocrystals.

Nano Lett 2017 12 17;17(12):7691-7695. Epub 2017 Nov 17.

McKetta Department of Chemical Engineering, The University of Texas at Austin , Austin, Texas 78712-1589, United States.

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http://dx.doi.org/10.1021/acs.nanolett.7b03787DOI Listing
December 2017

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery.

Molecules 2017 Nov 22;22(11). Epub 2017 Nov 22.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum-Universita' di Bologna, via Belmeloro 6, I-40126 Bologna, Italy.

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http://dx.doi.org/10.3390/molecules22112029DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6150405PMC
November 2017

Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV N through Enhanced Sampling Simulations.

J Phys Chem B 2017 10 4;121(41):9572-9582. Epub 2017 Oct 4.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum - Università di Bologna , Via Belmeloro 6, 40126, Bologna, Italy.

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http://pubs.acs.org/doi/10.1021/acs.jpcb.7b08925
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http://dx.doi.org/10.1021/acs.jpcb.7b08925DOI Listing
October 2017

A novel composite type I collagen scaffold with micropatterned porosity regulates the entrance of phagocytes in a severe model of spinal cord injury.

J Biomed Mater Res B Appl Biomater 2017 07 9;105(5):1040-1053. Epub 2016 Mar 9.

Division of Neurosurgery, San Raffaele Scientific Institute, Via Olgettina 60, 20132, Milan, Italy.

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http://dx.doi.org/10.1002/jbm.b.33645DOI Listing
July 2017

The 1,2,4-Triazolo[4,3-a]pyrazin-3-one as a Versatile Scaffold for the Design of Potent Adenosine Human Receptor Antagonists. Structural Investigations to Target the A Receptor Subtype.

J Med Chem 2017 07 16;60(13):5772-5790. Epub 2017 Jun 16.

Dipartimento di Neuroscienze, Psicologia, Area del Farmaco e Salute del Bambino, Sezione di Farmaceutica e Nutraceutica, Università degli Studi di Firenze , Via Ugo Schiff 6, 50019 Sesto Fiorentino, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.7b00457DOI Listing
July 2017

Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.

J Comput Chem 2017 06 30;38(21):1834-1843. Epub 2017 May 30.

Laboratory of Computational Medicinal Chemistry, Department of Pharmacy and Biotechnology, Alma Mater Studiorum - Università di Bologna, Via Belmeloro 6, Bologna, I-40126, Italy.

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http://dx.doi.org/10.1002/jcc.24827DOI Listing
June 2017

Multitarget drug design strategy in Alzheimer's disease: focus on cholinergic transmission and amyloid-β aggregation.

Future Med Chem 2017 06 20;9(10):953-963. Epub 2017 Jun 20.

Department of Pharmacy & Biotechnology, Alma Mater Studiorum-University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.4155/fmc-2017-0039DOI Listing
June 2017

Protein Tunnels: The Case of Urease Accessory Proteins.

J Chem Theory Comput 2017 May 12;13(5):2322-2331. Epub 2017 Apr 12.

Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna , Viale G. Fanin 40, I-40127 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jctc.7b00042DOI Listing
May 2017

Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase Enzyme.

J Phys Chem Lett 2017 May 24;8(9):2036-2042. Epub 2017 Apr 24.

Institute for Research in Biomedicine (IRB), Università della Svizzera Italiana (USI) , Via Vincenzo Vela 6, CH-6500 Bellinzona, Switzerland.

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http://dx.doi.org/10.1021/acs.jpclett.7b00697DOI Listing
May 2017

Chalcone-based carbamates for Alzheimer's disease treatment.

Future Med Chem 2017 05 12;9(8):749-764. Epub 2017 May 12.

Department of Pharmacy & Biotechnology, Alma Mater Studiorum-University of Bologna, Via Belmeloro 6, I-40126 Bologna, Italy.

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http://dx.doi.org/10.4155/fmc-2017-0029DOI Listing
May 2017

Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.

Angew Chem Int Ed Engl 2017 04 28;56(17):4887-4890. Epub 2017 Mar 28.

Institut für Pharmazeutische Chemie, Philipps-Universität Marburg, Marbacher Weg 6, 35032, Marburg, Germany.

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http://dx.doi.org/10.1002/anie.201701038DOI Listing
April 2017

Studies on the Enantioselective Iminium Ion Trapping of Radicals Triggered by an Electron-Relay Mechanism.

J Am Chem Soc 2017 03 20;139(12):4559-4567. Epub 2017 Mar 20.

ICIQ - Institute of Chemical Research of Catalonia, The Barcelona Institute of Science and Technology , Avinguda Països Catalans 16, 43007 Tarragona, Spain.

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http://pubs.acs.org/doi/10.1021/jacs.7b01446
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http://dx.doi.org/10.1021/jacs.7b01446DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5374491PMC
March 2017

Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations.

Mini Rev Med Chem 2016 ;16(14):1112-24

CNR-IOM-Democritos National Simulation Center c/o International School for advanced Studies (SISSA/ISAS) via Bonomea 265, Trieste, Italy.

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February 2017

Multiscale Simulations of a Two-Pore Potassium Channel.

J Chem Theory Comput 2016 Dec 18;12(12):5681-5687. Epub 2016 Nov 18.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum - Università di Bologna , via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jctc.6b00972DOI Listing
December 2016

HRD Motif as the Central Hub of the Signaling Network for Activation Loop Autophosphorylation in Abl Kinase.

J Chem Theory Comput 2016 Nov 11;12(11):5563-5574. Epub 2016 Oct 11.

IAS-S/INM-9 Computational Biomedicine Forschungszentrum , Jülich Wilhelm-Johnen-Staße, 52428 Jülich, Germany.

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http://pubs.acs.org/doi/10.1021/acs.jctc.6b00600
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http://dx.doi.org/10.1021/acs.jctc.6b00600DOI Listing
November 2016

Mechanism of the Pseudoirreversible Binding of Amantadine to the M2 Proton Channel.

J Am Chem Soc 2016 11 16;138(47):15345-15358. Epub 2016 Nov 16.

Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine (IBUB), University of Barcelona , Avgda. Prat de la Riba 171, 08921 Santa Coloma de Gramenet, Spain.

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http://dx.doi.org/10.1021/jacs.6b07096DOI Listing
November 2016

The Dynamic Basis for Signal Propagation in Human Pin1-WW.

Structure 2016 09 4;24(9):1464-75. Epub 2016 Aug 4.

Institute for Research in Biomedicine, Università della Svizzera italiana (USI), Via Vincenzo Vela 6, 6500 Bellinzona, Switzerland. Electronic address:

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http://dx.doi.org/10.1016/j.str.2016.06.013DOI Listing
September 2016

Atomic-Level Characterization of the Chain-Flipping Mechanism in Fatty-Acids Biosynthesis.

J Phys Chem Lett 2016 Aug 15;7(15):2899-904. Epub 2016 Jul 15.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum-Università di Bologna , via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jpclett.6b01230DOI Listing
August 2016

Colloidal CuFeS Nanocrystals: Intermediate Fe d-Band Leads to High Photothermal Conversion Efficiency.

Chem Mater 2016 07 2;28(13):4848-4858. Epub 2016 Jun 2.

Department of Nanochemistry, CompuNet, and Department of Drug Discovery and Development, Istituto Italiano di Tecnologia (IIT), via Morego 30, 16163 Genova, Italy.

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http://dx.doi.org/10.1021/acs.chemmater.6b02192DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5634747PMC
July 2016

Development and Application of a Virtual Screening Protocol for the Identification of Multitarget Fragments.

ChemMedChem 2016 Jun 10;11(12):1259-63. Epub 2015 Dec 10.

CompuNet, Istituto Italiano di Tecnologia, 16163, Genova, Italy.

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http://dx.doi.org/10.1002/cmdc.201500521DOI Listing
June 2016

Multitarget Drug Discovery and Polypharmacology.

ChemMedChem 2016 Jun 9;11(12):1190-2. Epub 2016 Apr 9.

Dipartimento di Farmacia e Biotecnologie, Alma Mater Studiorum - Università di Bologna, via Belmeloro 6, Bologna, 40126, Italy.

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http://dx.doi.org/10.1002/cmdc.201600161DOI Listing
June 2016

Influence of the Ion Coordination Number on Cation Exchange Reactions with Copper Telluride Nanocrystals.

J Am Chem Soc 2016 06 25;138(22):7082-90. Epub 2016 May 25.

Department of Nanochemistry, Istituto Italiano di Tecnologia (IIT) , via Morego, 30, 16163 Genova, Italy.

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http://dx.doi.org/10.1021/jacs.6b02830DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5736242PMC
June 2016

Role of Molecular Dynamics and Related Methods in Drug Discovery.

J Med Chem 2016 05 8;59(9):4035-61. Epub 2016 Feb 8.

Department of Pharmacy and Biotechnology, University of Bologna , Via Belmeloro 6, I-40126 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.5b01684DOI Listing
May 2016

Navigating the Chemical Space of Multitarget-Directed Ligands: From Hybrids to Fragments in Alzheimer's Disease.

Molecules 2016 Apr 8;21(4):466. Epub 2016 Apr 8.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum-University of Bologna, Via Belmeloro 6, I-40126 Bologna, Italy.

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http://dx.doi.org/10.3390/molecules21040466DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273289PMC
April 2016

Versatility of the Curcumin Scaffold: Discovery of Potent and Balanced Dual BACE-1 and GSK-3β Inhibitors.

J Med Chem 2016 Jan 7;59(2):531-44. Epub 2016 Jan 7.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum - University of Bologna , Via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.5b00894DOI Listing
January 2016

Metainference: A Bayesian inference method for heterogeneous systems.

Sci Adv 2016 Jan 22;2(1):e1501177. Epub 2016 Jan 22.

Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK.

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http://dx.doi.org/10.1126/sciadv.1501177DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4737209PMC
January 2016

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics.

J Chem Inf Model 2015 Dec 20;55(12):2528-39. Epub 2015 Nov 20.

Drug Discovery and Development-Computation, Istituto Italiano di Tecnologia , Via Morego 30, 16163 Genoa, Italy.

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http://dx.doi.org/10.1021/acs.jcim.5b00459DOI Listing
December 2015

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

J Chem Inf Model 2015 Oct 22;55(10):2256-74. Epub 2015 Sep 22.

Department of Chemistry, Biology and Biotechnology, University of Perugia , Via Elce di Sotto 8, 06123 Perugia, Italy.

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http://dx.doi.org/10.1021/acs.jcim.5b00169DOI Listing
October 2015

Unveiling the Atomic-Level Determinants of Acylase-Ligand Complexes: An Experimental and Computational Study.

J Chem Inf Model 2015 Oct 30;55(10):2227-41. Epub 2015 Sep 30.

Dipartimento di Biotecnologie e Scienze della Vita, Università degli studi dell'Insubria , via J. H. Dunant 3, 21100 Varese, Italy.

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http://dx.doi.org/10.1021/acs.jcim.5b00535DOI Listing
October 2015

Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative Modeling.

Biochemistry 2015 Sep 25;54(35):5489-501. Epub 2015 Aug 25.

Institute of Research in Biomedicine (IRB) and Universitá della Svizzera italiana (USI) , Via Vincenzo Vela 6, CH-6500 Bellinzona, Switzerland.

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http://dx.doi.org/10.1021/bi501529xDOI Listing
September 2015

Quantification of Entropy-Loss in Replica-Averaged Modeling.

J Chem Theory Comput 2015 Sep 19;11(9):3973-7. Epub 2015 Aug 19.

Institute for Research in Biomedicine , Via Vincenzo Vela 6, CH-6500 Bellinzona, Ticino, Switzerland.

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http://dx.doi.org/10.1021/acs.jctc.5b00579DOI Listing
September 2015

Analysis of the performance of the CHESHIRE and YAPP methods at CASD-NMR round 3.

J Biomol NMR 2015 Aug 20;62(4):503-9. Epub 2015 May 20.

Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK.

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http://dx.doi.org/10.1007/s10858-015-9940-9DOI Listing
August 2015

Pyramid-Shaped Wurtzite CdSe Nanocrystals with Inverted Polarity.

ACS Nano 2015 Aug 5;9(8):8537-46. Epub 2015 Aug 5.

Department of Nanochemistry, Istituto Italiano di Tecnologia (IIT) , via Morego 30, I-16163 Genova, Italy.

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http://dx.doi.org/10.1021/acsnano.5b03636DOI Listing
August 2015

2-Phenoxy-1,4-naphthoquinones: From a Multitarget Antitrypanosomal to a Potential Antitumor Profile.

J Med Chem 2015 Aug 11;58(16):6422-34. Epub 2015 Aug 11.

Department of Pharmacy & Biotechnology, Alma Mater Studiorum - University of Bologna , Via Belmeloro 6/Via Irnerio 48, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/acs.jmedchem.5b00748DOI Listing
August 2015

From AChE to BACE1 inhibitors: The role of the amine on the indanone scaffold.

Bioorg Med Chem Lett 2015 Jul 9;25(14):2804-8. Epub 2015 May 9.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum, University of Bologna, via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1016/j.bmcl.2015.05.002DOI Listing
July 2015

Dynamic binding mode of a Synaptotagmin-1-SNARE complex in solution.

Nat Struct Mol Biol 2015 Jul 1;22(7):555-64. Epub 2015 Jun 1.

1] Department of Biophysics, University of Texas Southwestern Medical Center, Dallas, Texas, USA. [2] Department of Biochemistry, University of Texas Southwestern Medical Center, Dallas, Texas, USA. [3] Department of Pharmacology, University of Texas Southwestern Medical Center, Dallas, Texas, USA.

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http://dx.doi.org/10.1038/nsmb.3035DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4496268PMC
July 2015

Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations.

Sci Rep 2015 Jun 23;5:11539. Epub 2015 Jun 23.

CONCEPT Lab, Istituto Italiano di Tecnologia, via Morego, 30, I-16163 Genova, Italy.

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http://dx.doi.org/10.1038/srep11539DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4477625PMC
June 2015

Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar Couplings.

J Am Chem Soc 2015 May 7;137(19):6270-8. Epub 2015 May 7.

†Institute for Research in Biomedicine, Via Vincenzo Vela 6, CH-6500 Bellinzona, Switzerland.

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http://dx.doi.org/10.1021/jacs.5b01289DOI Listing
May 2015

Structure-based predictions of activity cliffs.

J Chem Inf Model 2015 May 11;55(5):1062-76. Epub 2015 May 11.

†Department of Drug Discovery and Development-Computation, IIT-Istituto Italiano di Tecnologia, 16163 Genova, Italy.

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http://dx.doi.org/10.1021/ci500742bDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4553268PMC
May 2015

Ion adsorption-induced wetting transition in oil-water-mineral systems.

Sci Rep 2015 May 27;5:10519. Epub 2015 May 27.

BP Exploration Operation Company Ltd., Chertsey Road, Sunbury-on-Thames, TW16 7LN, (United Kingdom).

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http://dx.doi.org/10.1038/srep10519DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4444960PMC
May 2015

Insights into the coiled-coil organization of the Hendra virus phosphoprotein from combined biochemical and SAXS studies.

Virology 2015 Mar 29;477:42-55. Epub 2015 Jan 29.

Aix-Marseille University, Architecture et Fonction des Macromolécules Biologiques (AFMB) UMR 7257, 13288 Marseille, France; CNRS, AFMB UMR 7257, 13288 Marseille, France. Electronic address:

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http://dx.doi.org/10.1016/j.virol.2014.12.029DOI Listing
March 2015

Computational insights into function and inhibition of fatty acid amide hydrolase.

Eur J Med Chem 2015 Feb 16;91:15-26. Epub 2014 Sep 16.

Department of Drug Discovery and Development, Italian Institute of Technology, Via Morego 30, 16163 Genova, Italy. Electronic address:

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http://dx.doi.org/10.1016/j.ejmech.2014.09.037DOI Listing
February 2015

Investigating drug-target association and dissociation mechanisms using metadynamics-based algorithms.

Acc Chem Res 2015 Feb 12;48(2):277-85. Epub 2014 Dec 12.

Department of Pharmacy and Biotechnology, University of Bologna , via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1021/ar500356nDOI Listing
February 2015

Catalytic metal ions and enzymatic processing of DNA and RNA.

Acc Chem Res 2015 Feb 15;48(2):220-8. Epub 2015 Jan 15.

Department of Drug Discovery and Development, Istituto Italiano di Tecnologia , Via Morego 30, 16163 Genoa, Italy.

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http://dx.doi.org/10.1021/ar500314jDOI Listing
February 2015

Numerical investigation of dynamic effects for sliding drops on wetting defects.

Phys Rev E Stat Nonlin Soft Matter Phys 2015 Feb 17;91(2):023013. Epub 2015 Feb 17.

Physics of Complex Fluids and MESA+ Institute for Nanotechnology, University of Twente, 7522 NB Enschede, The Netherlands.

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http://link.aps.org/doi/10.1103/PhysRevE.91.023013
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http://dx.doi.org/10.1103/PhysRevE.91.023013DOI Listing
February 2015

Cu P Nanocrystals as a Material Platform for Near-Infrared Plasmonics and Cation Exchange Reactions.

Chem Mater 2015 Feb 13;27(3):1120-1128. Epub 2015 Jan 13.

Department of Nanochemistry, CONCEPT Lab, Department of Nanostructures, and CompuNet, Istituto Italiano di Tecnologia (IIT) , via Morego, 30, 16163 Genova, Genova, Italy.

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http://dx.doi.org/10.1021/cm5044792DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4419285PMC
February 2015

Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion.

J Phys Chem B 2015 Jan 3;119(3):789-801. Epub 2014 Oct 3.

Department of Drug Discovery and Development, Istituto Italiano di Tecnologia , Via Morego 30, 16163 Genoa, Italy.

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http://dx.doi.org/10.1021/jp5052276DOI Listing
January 2015

Multitarget drug discovery for Alzheimer's disease: triazinones as BACE-1 and GSK-3β inhibitors.

Angew Chem Int Ed Engl 2015 Jan 11;54(5):1578-82. Epub 2014 Dec 11.

Istituto Italiano di Tecnologia, D3 via Morego 30, 16163 Genova (Italy); Department of Pharmacy and Biotechonology, University of Bologna via Belmeloro 6/Selmi 3, 40126 Bologna (Italy).

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http://dx.doi.org/10.1002/anie.201410456DOI Listing
January 2015

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

Nat Commun 2015 Jan 27;6:6155. Epub 2015 Jan 27.

1] CompuNet, Istituto Italiano di Tecnologia, via Morego 30, 16163 Genova, Italy [2] Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, 40126 Bologna, Italy.

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http://dx.doi.org/10.1038/ncomms7155DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4308819PMC
January 2015

Synthesis, biological evaluation, and 3D QSAR study of 2-methyl-4-oxo-3-oxetanylcarbamic acid esters as N-acylethanolamine acid amidase (NAAA) inhibitors.

J Med Chem 2014 Dec 24;57(23):10101-11. Epub 2014 Nov 24.

Drug Discovery and Development, Istituto Italiano di Tecnologia , Via Morego 30, I-16163 Genova, Italy.

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http://dx.doi.org/10.1021/jm501455sDOI Listing
December 2014

Characterization of the conformational fluctuations in the Josephin domain of ataxin-3.

Biophys J 2014 Dec;107(12):2932-2940

Department of Basic and Clinical Neurosciences, King's College London, London, United Kingdom. Electronic address:

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http://dx.doi.org/10.1016/j.bpj.2014.10.008DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4269769PMC
December 2014

Mechanistic insights into Pin1 peptidyl-prolyl cis-trans isomerization from umbrella sampling simulations.

Proteins 2014 Nov 11;82(11):2943-56. Epub 2014 Aug 11.

Department of Pharmacy and Biotechnology, Alma Mater Studiorum-Università di Bologna, Via Belmeloro 6, 40126, Bologna, Italy.

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http://dx.doi.org/10.1002/prot.24650DOI Listing
November 2014

Probabilistic Determination of Native State Ensembles of Proteins.

J Chem Theory Comput 2014 Aug 30;10(8):3484-91. Epub 2014 Jun 30.

Bioinformatics Centre, Department of Biology, Faculty of Science, University of Copenhagen , Copenhagen, Denmark.

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http://dx.doi.org/10.1021/ct5001236DOI Listing
August 2014

A theoretical investigation of the (0001) covellite surfaces.

J Chem Phys 2014 Jul;141(4):044702

D3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163, Italy.

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http://dx.doi.org/10.1063/1.4890374DOI Listing
July 2014