Gervasio FL - Search Results

1

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.

2

Investigating drug-target association and dissociation mechanisms using metadynamics-based algorithms.

Cavalli A, Spitaleri A, Saladino G, Gervasio FL. Cavalli A, et al. Among authors: gervasio fl. Acc Chem Res. 2015 Feb 17;48(2):277-85. doi: 10.1021/ar500356n. Epub 2014 Dec 12. Acc Chem Res. 2015. PMID: 25496113 Free article. Review.

3

The effect of a widespread cancer-causing mutation on the inactive to active dynamics of the B-Raf kinase.

Marino KA, Sutto L, Gervasio FL. Marino KA, et al. Among authors: gervasio fl. J Am Chem Soc. 2015 Apr 29;137(16):5280-3. doi: 10.1021/jacs.5b01421. Epub 2015 Apr 17. J Am Chem Soc. 2015. PMID: 25868080

4

Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations.

Oleinikovas V, Saladino G, Cossins BP, Gervasio FL. Oleinikovas V, et al. Among authors: gervasio fl. J Am Chem Soc. 2016 Nov 2;138(43):14257-14263. doi: 10.1021/jacs.6b05425. Epub 2016 Oct 20. J Am Chem Soc. 2016. PMID: 27726386 Free article.

5

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.

6

An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands.

Saleh N, Ibrahim P, Saladino G, Gervasio FL, Clark T. Saleh N, et al. Among authors: gervasio fl. J Chem Inf Model. 2017 May 22;57(5):1210-1217. doi: 10.1021/acs.jcim.6b00772. Epub 2017 May 8. J Chem Inf Model. 2017. PMID: 28453271

7

Exploring Cryptic Pockets Formation in Targets of Pharmaceutical Interest with SWISH.

Comitani F, Gervasio FL. Comitani F, et al. Among authors: gervasio fl. J Chem Theory Comput. 2018 Jun 12;14(6):3321-3331. doi: 10.1021/acs.jctc.8b00263. Epub 2018 May 25. J Chem Theory Comput. 2018. PMID: 29768914

8

Investigating allosteric effects on the functional dynamics of β2-adrenergic ternary complexes with enhanced-sampling simulations.

Saleh N, Saladino G, Gervasio FL, Clark T. Saleh N, et al. Among authors: gervasio fl. Chem Sci. 2017 May 1;8(5):4019-4026. doi: 10.1039/c6sc04647a. Epub 2017 Mar 24. Chem Sci. 2017. PMID: 30155211 Free PMC article.

9

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.

10

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.

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