Gervasio FL - Search Results

1

Importance of the Force Field Choice in Capturing Functionally Relevant Dynamics in the von Willebrand Factor.

Kuzmanic A, Pritchard RB, Hansen DF, Gervasio FL. Kuzmanic A, et al. Among authors: gervasio fl. J Phys Chem Lett. 2019 Apr 18;10(8):1928-1934. doi: 10.1021/acs.jpclett.9b00517. Epub 2019 Apr 8. J Phys Chem Lett. 2019. PMID: 30933516 Free PMC article.

2

Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors.

Calderón JC, Plut E, Keller M, Cabrele C, Reiser O, Gervasio FL, Clark T. Calderón JC, et al. Among authors: gervasio fl. J Chem Inf Model. 2024 Jan 8;64(1):205-218. doi: 10.1021/acs.jcim.3c01574. Epub 2023 Dec 27. J Chem Inf Model. 2024. PMID: 38150388

3

Drug-resistant EGFR mutations promote lung cancer by stabilizing interfaces in ligand-free kinase-active EGFR oligomers.

Iyer RS, Needham SR, Galdadas I, Davis BM, Roberts SK, Man RCH, Zanetti-Domingues LC, Clarke DT, Fruhwirth GO, Parker PJ, Rolfe DJ, Gervasio FL, Martin-Fernandez ML. Iyer RS, et al. Among authors: gervasio fl. Nat Commun. 2024 Mar 19;15(1):2130. doi: 10.1038/s41467-024-46284-x. Nat Commun. 2024. PMID: 38503739 Free PMC article.

4

Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulations.

Kuzmanic A, Sutto L, Saladino G, Nebreda AR, Gervasio FL, Orozco M. Kuzmanic A, et al. Among authors: gervasio fl. Elife. 2017 Apr 26;6:e22175. doi: 10.7554/eLife.22175. Elife. 2017. PMID: 28445123 Free PMC article.

5

The architecture of EGFR's basal complexes reveals autoinhibition mechanisms in dimers and oligomers.

Zanetti-Domingues LC, Korovesis D, Needham SR, Tynan CJ, Sagawa S, Roberts SK, Kuzmanic A, Ortiz-Zapater E, Jain P, Roovers RC, Lajevardipour A, van Bergen En Henegouwen PMP, Santis G, Clayton AHA, Clarke DT, Gervasio FL, Shan Y, Shaw DE, Rolfe DJ, Parker PJ, Martin-Fernandez ML. Zanetti-Domingues LC, et al. Among authors: gervasio fl. Nat Commun. 2018 Oct 18;9(1):4325. doi: 10.1038/s41467-018-06632-0. Nat Commun. 2018. PMID: 30337523 Free PMC article.

6

The Structure of the Pro-domain of Mouse proNGF in Contact with the NGF Domain.

Yan R, Yalinca H, Paoletti F, Gobbo F, Marchetti L, Kuzmanic A, Lamba D, Gervasio FL, Konarev PV, Cattaneo A, Pastore A. Yan R, et al. Among authors: gervasio fl. Structure. 2019 Jan 2;27(1):78-89.e3. doi: 10.1016/j.str.2018.09.013. Epub 2018 Nov 1. Structure. 2019. PMID: 30393051 Free article.

7

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers.

Estarellas C, Scaffidi S, Saladino G, Spyrakis F, Franzoni L, Galdeano C, Bidon-Chanal A, Gervasio FL, Luque FJ. Estarellas C, et al. Among authors: gervasio fl. J Phys Chem Lett. 2019 Dec 5;10(23):7333-7339. doi: 10.1021/acs.jpclett.9b02861. Epub 2019 Nov 14. J Phys Chem Lett. 2019. PMID: 31714784 Free article.

8

Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.

Kuzmanic A, Bowman GR, Juarez-Jimenez J, Michel J, Gervasio FL. Kuzmanic A, et al. Among authors: gervasio fl. Acc Chem Res. 2020 Mar 17;53(3):654-661. doi: 10.1021/acs.accounts.9b00613. Epub 2020 Mar 5. Acc Chem Res. 2020. PMID: 32134250 Free PMC article. Review.

9

Aromatic side-chain flips orchestrate the conformational sampling of functional loops in human histone deacetylase 8.

Shukla VK, Siemons L, Gervasio FL, Hansen DF. Shukla VK, et al. Among authors: gervasio fl. Chem Sci. 2021 May 27;12(27):9318-9327. doi: 10.1039/d1sc01929e. eCollection 2021 Jul 14. Chem Sci. 2021. PMID: 34349901 Free PMC article.

10

Addressing Suboptimal Poses in Nonequilibrium Alchemical Calculations.

Karrenbrock M, Rizzi V, Procacci P, Gervasio FL. Karrenbrock M, et al. Among authors: gervasio fl. J Phys Chem B. 2024 Feb 22;128(7):1595-1605. doi: 10.1021/acs.jpcb.3c06516. Epub 2024 Feb 7. J Phys Chem B. 2024. PMID: 38323915

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