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Francesco L. Gervasio
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2020 – today
- 2024
- [j12]Jacqueline C. Calderón, Eva Plut
, Max Keller
, Chiara Cabrele
, Oliver Reiser
, Francesco L. Gervasio
, Timothy Clark
:
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors. J. Chem. Inf. Model. 64(1): 205-218 (2024) - [j11]Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio
, Timothy Clark
:
Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor. J. Chem. Inf. Model. 64(6): 2045-2057 (2024) - 2023
- [j10]Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio
, Timothy Clark
:
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor. J. Chem. Inf. Model. 63(10): 3105-3117 (2023) - [j9]Jacqueline C. Calderón, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio
, Timothy Clark
:
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action. J. Chem. Inf. Model. 63(20): 6332-6343 (2023) - 2022
- [j8]Dominykas Lukauskis
, Marley L. Samways
, Simone Aureli, Benjamin P. Cossins, Richard D. Taylor
, Francesco Luigi Gervasio
:
Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses. J. Chem. Inf. Model. 62(23): 6209-6216 (2022)
2010 – 2019
- 2019
- [j7]Giulio Mattedi
, Francesca Deflorian, Jonathan S. Mason, Chris de Graaf, Francesco L. Gervasio
:
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family. J. Chem. Inf. Model. 59(6): 2830-2836 (2019) - [j6]Lester O. Hedges
, Antonia S. J. S. Mey, Charles A. Laughton
, Francesco L. Gervasio
, Adrian J. Mulholland
, Christopher J. Woods
, Julien Michel
:
BioSimSpace: An interoperable Python framework for biomolecular simulation. J. Open Source Softw. 4(43): 1831 (2019) - 2017
- [j5]Noureldin Saleh
, Passainte Ibrahim, Giorgio Saladino, Francesco L. Gervasio
, Timothy Clark
:
An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands. J. Chem. Inf. Model. 57(5): 1210-1217 (2017) - 2015
- [j4]Silvia Lovera, Maria Morando, Encarna Pucheta-Martinez, Jorge L. Martinez-Torrecuadrada
, Giorgio Saladino
, Francesco L. Gervasio
:
Towards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational Dynamics. PLoS Comput. Biol. 11(11) (2015) - 2014
- [j3]Nicole Dölker, Maria W. Górna
, Ludovico Sutto
, Antonio S. Torralba
, Giulio Superti-Furga
, Francesco L. Gervasio
:
The SH2 Domain Regulates c-Abl Kinase Activation by a Cyclin-Like Mechanism and Remodulation of the Hinge Motion. PLoS Comput. Biol. 10(10) (2014) - 2011
- [j2]Inés G. Muñoz, Jesús Prieto, Sunita Subramanian, Javier Coloma
, Pilar Redondo
, Maider Villate, Nekane Merino, Marco Marenchino, Marco D'Abramo
, Francesco L. Gervasio
, Sylvestre Grizot
, Fayza Daboussi
, Julianne Smith, Isabelle Chion-Sotinel, Frédéric Pâques, Philippe Duchateau, Andreu Alibés
, Francois Stricher
, Luis Serrano, Francisco J. Blanco
, Guillermo Montoya:
Molecular basis of engineered meganuclease targeting of the endogenous human RAG1 locus. Nucleic Acids Res. 39(2): 729-743 (2011)
2000 – 2009
- 2007
- [j1]Francesco Luigi Gervasio
:
Charge transfer mechanism in a PolydGpdCp fiber and in wet DNA. Comput. Phys. Commun. 177(1-2): 27-29 (2007)
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