Shedding Light on the Molecular Recognition of Sub-Kilodalton Macrocyclic Peptides on Thrombin by Supervised Molecular Dynamics by Mahdi Hassankalhori, Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro

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Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism? by Giovanni Bolcato, Matteo Pavan, Davide Bassani, Mattia Sturlese, Stefano Moro

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Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A_2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD)... by Maicol Bissaro, Giovanni Bolcato, Giuseppe Deganutti, Mattia Sturlese, Stefano Moro

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Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference by Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro

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Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules? by Maicol Bissaro, Mattia Sturlese, Stefano Moro

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A Pathway Model to Understand the Evolution of Spike Protein Binding to ACE2 in SARS-CoV-2 Variants by Ludovico Pipitò, Christopher A. Reynolds, Juan Carlos Mobarec, Owen Vickery, Giuseppe Deganutti

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The Hydrophobic Ligands Entry and Exit from the GPCR Binding Site-SMD and SuMD Simulations by Jakub Jakowiecki, Urszula Orzeł, Sathapana Chawananon, Przemysław Miszta, Sławomir Filipek

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Synthesis and preliminary structure-activity relationship study of 2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors by Ivana Malvacio, Alberto Cuzzolin, Mattia Sturlese, D. Mariano A. Vera, E. Laura Moyano, Stefano Moro

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