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Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations.
Nat Protoc. 2022 Apr;17(4):1114-1141. doi: 10.1038/s41596-021-00676-1. Epub 2022 Mar 11.
Nat Protoc. 2022.
PMID: 35277695
Free PMC article.
Review.
Computational Assessment of Protein-Protein Binding Specificity within a Family of Synaptic Surface Receptors.
Nandigrami P, Szczepaniak F, Boughter CT, Dehez F, Chipot C, Roux B.
Nandigrami P, et al. Among authors: szczepaniak f.
J Phys Chem B. 2022 Oct 6;126(39):7510-7527. doi: 10.1021/acs.jpcb.2c02173. Epub 2022 Jul 5.
J Phys Chem B. 2022.
PMID: 35787023
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Molecular Dynamics Approach for Capturing Calixarene-Protein Interactions: The Case of Cytochrome C.
Bartocci A, Gillet N, Jiang T, Szczepaniak F, Dumont E.
Bartocci A, et al. Among authors: szczepaniak f.
J Phys Chem B. 2020 Dec 17;124(50):11371-11378. doi: 10.1021/acs.jpcb.0c08482. Epub 2020 Dec 3.
J Phys Chem B. 2020.
PMID: 33270456
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Capturing the dynamic association between a tris-dipicolinate lanthanide complex and a decapeptide: a combined paramagnetic NMR and molecular dynamics exploration.
Denis-Quanquin S, Bartocci A, Szczepaniak F, Riobé F, Maury O, Dumont E, Giraud N.
Denis-Quanquin S, et al. Among authors: szczepaniak f.
Phys Chem Chem Phys. 2021 May 19;23(19):11224-11232. doi: 10.1039/d0cp06570f.
Phys Chem Chem Phys. 2021.
PMID: 34010374
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Inertial capillary uptake of drops.
Willmott GR, Briole A, Szczepaniak F.
Willmott GR, et al. Among authors: szczepaniak f.
Phys Rev E. 2020 Apr;101(4-1):043109. doi: 10.1103/PhysRevE.101.043109.
Phys Rev E. 2020.
PMID: 32422711
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Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations.
Szczepaniak F, Dehez F, Roux B.
Szczepaniak F, et al.
J Phys Chem Lett. 2024 Apr 11;15(14):3796-3804. doi: 10.1021/acs.jpclett.4c00305. Epub 2024 Apr 1.
J Phys Chem Lett. 2024.
PMID: 38557030
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Empowering Smart Aging: Insights into the Technical Architecture of the e-VITA Virtual Coaching System for Older Adults.
Naccarelli R, D'Agresti F, Roelen SD, Jokinen K, Casaccia S, Revel GM, Maggio M, Azimi Z, Alam MM, Saleem Q, Mohammed AH, Napolitano G, Szczepaniak F, Hariz M, Chollet G, Lohr C, Boudy J, Wieching R, Ogawa T.
Naccarelli R, et al. Among authors: szczepaniak f.
Sensors (Basel). 2024 Jan 19;24(2):638. doi: 10.3390/s24020638.
Sensors (Basel). 2024.
PMID: 38276330
Free PMC article.
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Interaction with a Virtual Coach for Active and Healthy Ageing.
McTear M, Jokinen K, Alam MM, Saleem Q, Napolitano G, Szczepaniak F, Hariz M, Chollet G, Lohr C, Boudy J, Azimi Z, Roelen SD, Wieching R.
McTear M, et al. Among authors: szczepaniak f.
Sensors (Basel). 2023 Mar 2;23(5):2748. doi: 10.3390/s23052748.
Sensors (Basel). 2023.
PMID: 36904957
Free PMC article.
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