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Biophysical Journal|June 19, 2007
Insight into the folding inhibition of the HIV-1 protease by a small peptideMassimiliano Bonomi, Francesco L Gervasio, Guido Tiana, et al.Current Opinion in Structural Biology|January 8, 2025
Computational advances in discovering cryptic pockets for drug discoveryMartijn P Bemelmans, Zoe Cournia, Kelly L Damm-Ganamet, et al.Journal of Chemical Theory and Computation|May 20, 2020
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free EnergiesRhys Evans, Ladislav Hovan, Gareth A Tribello, et al.Journal of Chemical Information and Modeling|December 27, 2023
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled ReceptorsJacqueline C Calderón, Eva Plut, Max Keller, et al.Plos Computational Biology|October 10, 2014
The SH2 domain regulates c-Abl kinase activation by a cyclin-like mechanism and remodulation of the hinge motionNicole Dölker, Maria W Górna, Ludovico Sutto, et al.Plos Computational Biology|November 26, 2015
Towards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational DynamicsSilvia Lovera, Maria Morando, Encarna Pucheta-Martinez, et al.Cells|April 10, 2019
Structure and Dynamics of the EGF Receptor as Revealed by Experiments and Simulations and Its Relevance to Non-Small Cell Lung CancerMarisa L Martin-Fernandez, David T Clarke, Selene K Roberts, et al.Drug Discovery Today|June 20, 2025
Targeting mutant EGFR in non-small cell lung cancer in the context of cell adaptation and resistanceSelene K Roberts, Ioannis Galgadas, David T Clarke, et al.Angewandte Chemie (International Ed. in English)|May 18, 2016
A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin ReceptorsNoureldin Saleh, Giorgio Saladino, Francesco L Gervasio, et al.Journal of the American Chemical Society|January 6, 2022
Mechanistic Insights into the Ligand-Induced Unfolding of an RNA G-QuadruplexSusanta Haldar, Yashu Zhang, Ying Xia, et al.Pageof 4