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Frontiers in Molecular Biosciences|May 17, 2021
Computational Identification of a Putative Allosteric Binding Pocket in TMPRSS2Jacopo Sgrignani, Andrea CavalliJournal of the American Chemical Society|April 22, 2015
Molecular Dynamics of Biomolecules through Direct Analysis of Dipolar CouplingsSimon Olsson, Dariusz Ekonomiuk, Jacopo Sgrignani, et al.Mini Reviews in Medicinal Chemistry|June 25, 2016
Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics SimulationsJacopo Sgrignani, Andrea Cavalli, Giorgio Colombo, et al.The Journal of Physical Chemistry Letters|April 20, 2017
Single or Multiple Access Channels to the CYP450s Active Site? An Answer from Free Energy Simulations of the Human Aromatase EnzymeAlessandra Magistrato, Jacopo Sgrignani, Rolf Krause, et al.Molecules (Basel, Switzerland)|April 16, 2020
How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer DrugsMariangela Garofalo, Giovanni Grazioso, Andrea Cavalli, et al.Scientific Reports|October 4, 2018
How phosphorylation influences E1 subunit pyruvate dehydrogenase: A computational studyJacopo Sgrignani, JingJing Chen, Andrea Alimonti, et al.Journal of Computational Chemistry|April 11, 2009
Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculationsJacopo Sgrignani, Claudia Bonaccini, Giovanni Grazioso, et al.International Journal of Molecular Sciences|May 31, 2018
Structural Biology of STAT3 and Its Implications for Anticancer Therapies DevelopmentJacopo Sgrignani, Maura Garofalo, Milos Matkovic, et al.Biochemistry|August 19, 2015
Molecular Determinants for Unphosphorylated STAT3 Dimerization Determined by Integrative ModelingJacopo Sgrignani, Simon Olsson, Dariusz Ekonomiuk, et al.Journal of Chemical Information and Modeling|November 17, 2015
Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential DynamicsGiovanni Grazioso, Jacopo Sgrignani, Romina Capelli, et al.Pageof 43