Gervasio FL - Search Results

1

Exploring the gating mechanism in the ClC chloride channel via metadynamics.

Gervasio FL, Parrinello M, Ceccarelli M, Klein ML. Gervasio FL, et al. J Mol Biol. 2006 Aug 11;361(2):390-8. doi: 10.1016/j.jmb.2006.06.034. Epub 2006 Jun 30. J Mol Biol. 2006. PMID: 16843488

2

Architecture of the MKK6-p38α complex defines the basis of MAPK specificity and activation.

Juyoux P, Galdadas I, Gobbo D, von Velsen J, Pelosse M, Tully M, Vadas O, Gervasio FL, Pellegrini E, Bowler MW. Juyoux P, et al. Among authors: gervasio fl. Science. 2023 Sep 15;381(6663):1217-1225. doi: 10.1126/science.add7859. Epub 2023 Sep 14. Science. 2023. PMID: 37708276 Free PMC article.

3

General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor.

Calderón JC, Ibrahim P, Gobbo D, Gervasio FL, Clark T. Calderón JC, et al. Among authors: gervasio fl. J Chem Inf Model. 2023 May 22;63(10):3105-3117. doi: 10.1021/acs.jcim.3c00208. Epub 2023 May 9. J Chem Inf Model. 2023. PMID: 37161278

4

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses.

Lukauskis D, Samways ML, Aureli S, Cossins BP, Taylor RD, Gervasio FL. Lukauskis D, et al. Among authors: gervasio fl. J Chem Inf Model. 2022 Dec 12;62(23):6209-6216. doi: 10.1021/acs.jcim.2c01142. Epub 2022 Nov 19. J Chem Inf Model. 2022. PMID: 36401553 Free PMC article.

5

Activation/Deactivation Free-Energy Profiles for the β₂-Adrenergic Receptor: Ligand Modes of Action.

Calderón JC, Ibrahim P, Gobbo D, Gervasio FL, Clark T. Calderón JC, et al. Among authors: gervasio fl. J Chem Inf Model. 2023 Oct 23;63(20):6332-6343. doi: 10.1021/acs.jcim.3c00805. Epub 2023 Oct 12. J Chem Inf Model. 2023. PMID: 37824365

6

Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography.

Borsatto A, Akkad O, Galdadas I, Ma S, Damfo S, Haider S, Kozielski F, Estarellas C, Gervasio FL. Borsatto A, et al. Among authors: gervasio fl. Elife. 2022 Nov 22;11:e81167. doi: 10.7554/eLife.81167. Elife. 2022. PMID: 36412088 Free PMC article.

7

OneOPES, a Combined Enhanced Sampling Method to Rule Them All.

Rizzi V, Aureli S, Ansari N, Gervasio FL. Rizzi V, et al. Among authors: gervasio fl. J Chem Theory Comput. 2023 Sep 12;19(17):5731-5742. doi: 10.1021/acs.jctc.3c00254. Epub 2023 Aug 21. J Chem Theory Comput. 2023. PMID: 37603295 Free PMC article.

8

Electronic structure of wet DNA.

Gervasio FL, Carloni P, Parrinello M. Gervasio FL, et al. Phys Rev Lett. 2002 Sep 2;89(10):108102. doi: 10.1103/PhysRevLett.89.108102. Epub 2002 Aug 15. Phys Rev Lett. 2002. PMID: 12225230 Free article.

9

A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.

Ensing B, Laio A, Gervasio FL, Parrinello M, Klein ML. Ensing B, et al. Among authors: gervasio fl. J Am Chem Soc. 2004 Aug 11;126(31):9492-3. doi: 10.1021/ja048285t. J Am Chem Soc. 2004. PMID: 15291524

10

Influence of DNA structure on the reactivity of the guanine radical cation.

Gervasio FL, Laio A, Iannuzzi M, Parrinello M. Gervasio FL, et al. Chemistry. 2004 Oct 4;10(19):4846-52. doi: 10.1002/chem.200400171. Chemistry. 2004. PMID: 15372666

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