Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach.

Maurizio Recanatini https://orcid.org/0000-0002-0039-0518 https://www.wikidata.org/entity/Q96774343

María Gálvez-Llompart Riccardo Ocello Laura Rullo Serena Stamatakos Irene Alessandrini Riccardo Zanni Iñaki Tuñón Andrea Cavalli Sanzio Candeletti Matteo Masetti Patrizia Romualdi Maurizio Recanatini Targeting the JAK/STAT Pathway: A Combined Ligand- and Target-Based Approach. 3091-3108 2021 61 J. Chem. Inf. Model. 6 https://doi.org/10.1021/acs.jcim.0c01468 db/journals/jcisd/jcisd61.html#Galvez-Llompart21

Linn S. M. Evenseth Riccardo Ocello Mari Gabrielsen Matteo Masetti Maurizio Recanatini Ingebrigt Sylte Andrea Cavalli Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the GABAB Receptor: A Path-Metadynamics Study. 2294-2303 2020 60 J. Chem. Inf. Model. 4 https://doi.org/10.1021/acs.jcim.0c00163 https://www.wikidata.org/entity/Q90791168 db/journals/jcisd/jcisd60.html#EvensethOGMRSC20

Riccardo Ocello Simone Furini Francesca Lugli Maurizio Recanatini Carmen Domene Matteo Masetti Conduction and Gating Properties of the TRAAK Channel from Molecular Dynamics Simulations with Different Force Fields. 6532-6543 2020 60 J. Chem. Inf. Model. 12 https://doi.org/10.1021/acs.jcim.0c01179 https://www.wikidata.org/entity/Q104137243 db/journals/jcisd/jcisd60.html#OcelloFLRDM20

Doris A. Schuetz Mattia Bernetti Martina Bertazzo Djordje Musil Hans-Michael Eggenweiler Maurizio Recanatini Matteo Masetti Gerhard F. Ecker Andrea Cavalli Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. 535-549 2019 59 J. Chem. Inf. Model. 1 https://doi.org/10.1021/acs.jcim.8b00614 https://www.wikidata.org/entity/Q63349842 db/journals/jcisd/jcisd59.html#SchuetzBBMERMEC19

Martina Bertazzo Mattia Bernetti Maurizio Recanatini Matteo Masetti Andrea Cavalli Fully Flexible Docking via Reaction-Coordinate-Independent Molecular Dynamics Simulations. 490-500 2018 58 J. Chem. Inf. Model. 2 https://doi.org/10.1021/acs.jcim.7b00674 https://www.wikidata.org/entity/Q49603397 db/journals/jcisd/jcisd58.html#BertazzoBRMC18

Mattia Bernetti Elena Rosini Luca Mollica Matteo Masetti Loredano Pollegioni Maurizio Recanatini Andrea Cavalli Binding Residence Time through Scaled Molecular Dynamics: A Prospective Application to hDAAO Inhibitors. 2255-2265 2018 58 J. Chem. Inf. Model. 11 https://doi.org/10.1021/acs.jcim.8b00518 https://www.wikidata.org/entity/Q58610767 db/journals/jcisd/jcisd58.html#BernettiRMMPRC18

Matteo Masetti Francesco Musiani Mattia Bernetti Federico Falchi Andrea Cavalli Stefano Ciurli Maurizio Recanatini Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data. 1834-1843 2017 38 J. Comput. Chem. 21 https://doi.org/10.1002/jcc.24827 https://www.wikidata.org/entity/Q30101000 db/journals/jcc/jcc38.html#MasettiMBFCCR17

Giovanni Paolo Di Martino Matteo Masetti Luisa Ceccarini Andrea Cavalli Maurizio Recanatini An Automated Docking Protocol for hERG Channel Blockers. 159-175 2013 53 J. Chem. Inf. Model. 1 https://doi.org/10.1021/ci300326d https://www.wikidata.org/entity/Q51842280 db/journals/jcisd/jcisd53.html#MartinoMCCR13

Rosa Buonfiglio Mariarosaria Ferraro Federico Falchi Andrea Cavalli Matteo Masetti Maurizio Recanatini Collecting and Assessing Human Lactate Dehydrogenase-A Conformations for Structure-Based Virtual Screening. 2792-2797 2013 53 J. Chem. Inf. Model. 11 https://doi.org/10.1021/ci400543y https://www.wikidata.org/entity/Q56976736 db/journals/jcisd/jcisd53.html#BuonfiglioFFCMR13

Matthias Negri Maurizio Recanatini Rolf W. Hartmann Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps. 795-811 2011 25 J. Comput. Aided Mol. Des. 9 https://doi.org/10.1007/s10822-011-9464-7 https://www.wikidata.org/entity/Q84711500 db/journals/jcamd/jcamd25.html#NegriRH11

Matteo Masetti Andrea Cavalli Maurizio Recanatini Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies. 795-808 2008 29 J. Comput. Chem. 5 https://doi.org/10.1002/jcc.20842 https://www.wikidata.org/entity/Q42633921 db/journals/jcc/jcc29.html#MasettiCR08

Giovanni Grazioso Andrea Cavalli Marco De Amici Maurizio Recanatini Carlo De Micheli Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach. 2593-2602 2008 29 J. Comput. Chem. 15 https://doi.org/10.1002/jcc.21019 https://www.wikidata.org/entity/Q46597035 db/journals/jcc/jcc29.html#GraziosoCARM08

Francesco Colizzi Maurizio Recanatini Andrea Cavalli Mechanical Features of <i>Plasmodium falciparum</i> Acyl Carrier Protein in the Delivery of Substrates. 2289-2293 2008 48 J. Chem. Inf. Model. 12 https://doi.org/10.1021/ci800297v https://www.wikidata.org/entity/Q82596428 db/journals/jcisd/jcisd48.html#ColizziRC08

Giovanni Bottegoni Andrea Cavalli Maurizio Recanatini A Comparative Study on the Application of Hierarchical-Agglomerative Clustering Approaches to Organize Outputs of Reiterated Docking Runs. 852-862 2006 46 J. Chem. Inf. Model. 2 https://doi.org/10.1021/ci050141q https://www.wikidata.org/entity/Q51630937 db/journals/jcisd/jcisd46.html#BottegoniCR06

Giovanni Bottegoni Walter Rocchia Maurizio Recanatini Andrea Cavalli AClAP, Autonomous hierarchical agglomerative Cluster Analysis based protocol to partition conformational datasets. 58-65 2006 conf/ismb/2006 ISMB (Supplement of Bioinformatics) https://doi.org/10.1093/bioinformatics/btl212 https://www.wikidata.org/entity/Q48437357 db/conf/ismb/ismb2006.html#BottegoniRRC06

Maurizio Recanatini Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole. 74-82 1996 10 J. Comput. Aided Mol. Des. 1 db/journals/jcamd/jcamd10.html#Recanatini96 https://doi.org/10.1007/BF00124467 https://www.wikidata.org/entity/Q71483792

Irene Alessandrini Marco De Amici Mattia Bernetti Martina Bertazzo Giovanni Bottegoni Rosa Buonfiglio Sanzio Candeletti Andrea Cavalli Luisa Ceccarini Stefano Ciurli Francesco Colizzi Carmen Domene Gerhard F. Ecker Hans-Michael Eggenweiler Linn S. M. Evenseth Federico Falchi Mariarosaria Ferraro Simone Furini Mari Gabrielsen María Gálvez-Llompart Giovanni Grazioso Rolf W. Hartmann Francesca Lugli Giovanni Paolo Di Martino Matteo Masetti Carlo De Micheli Luca Mollica Francesco Musiani Djordje Musil Matthias Negri Riccardo Ocello Loredano Pollegioni Walter Rocchia Patrizia Romualdi Elena Rosini Laura Rullo Doris A. Schuetz Serena Stamatakos Ingebrigt Sylte Iñaki Tuñón Riccardo Zanni