Colizzi F - Search Results

1

Exploring the Conformational Landscape of Bioactive Small Molecules.

Zivanovic S, Colizzi F, Moreno D, Hospital A, Soliva R, Orozco M. Zivanovic S, et al. Among authors: colizzi f. J Chem Theory Comput. 2020 Oct 13;16(10):6575-6585. doi: 10.1021/acs.jctc.0c00304. Epub 2020 Sep 2. J Chem Theory Comput. 2020. PMID: 32786895

2

Plasticity in oligomerization, operator architecture, and DNA binding in the mode of action of a bacterial B₁₂-based photoreceptor.

Fernández-Zapata J, Pérez-Castaño R, Aranda J, Colizzi F, Polanco MC, Orozco M, Padmanabhan S, Elías-Arnanz M. Fernández-Zapata J, et al. Among authors: colizzi f. J Biol Chem. 2018 Nov 16;293(46):17888-17905. doi: 10.1074/jbc.RA118.004838. Epub 2018 Sep 27. J Biol Chem. 2018. PMID: 30262667 Free PMC article.

3

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics.

Colizzi F, Hospital A, Zivanovic S, Orozco M. Colizzi F, et al. Angew Chem Int Ed Engl. 2019 Mar 18;58(12):3759-3763. doi: 10.1002/anie.201810922. Epub 2019 Feb 14. Angew Chem Int Ed Engl. 2019. PMID: 30681249

4

Bioactive Conformational Ensemble Server and Database. A Public Framework to Speed Up In Silico Drug Discovery.

Zivanovic S, Bayarri G, Colizzi F, Moreno D, Gelpí JL, Soliva R, Hospital A, Orozco M. Zivanovic S, et al. Among authors: colizzi f. J Chem Theory Comput. 2020 Oct 13;16(10):6586-6597. doi: 10.1021/acs.jctc.0c00305. Epub 2020 Sep 1. J Chem Theory Comput. 2020. PMID: 32786900

5

DFFR: A New Method for High-Throughput Recalibration of Automatic Force-Fields for Drugs.

Moreno D, Zivanovic S, Colizzi F, Hospital A, Aranda J, Soliva R, Orozco M. Moreno D, et al. Among authors: colizzi f. J Chem Theory Comput. 2020 Oct 13;16(10):6598-6608. doi: 10.1021/acs.jctc.0c00306. Epub 2020 Sep 29. J Chem Theory Comput. 2020. PMID: 32856910

6

Probing allosteric regulations with coevolution-driven molecular simulations.

Colizzi F, Orozco M. Colizzi F, et al. Sci Adv. 2021 Sep 10;7(37):eabj0786. doi: 10.1126/sciadv.abj0786. Epub 2021 Sep 8. Sci Adv. 2021. PMID: 34516882 Free PMC article.

7

High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations.

Suriñach A, Hospital A, Westermaier Y, Jordà L, Orozco-Ruiz S, Beltrán D, Colizzi F, Andrio P, Soliva R, Municoy M, Gelpí JL, Orozco M. Suriñach A, et al. Among authors: colizzi f. J Chem Inf Model. 2023 Jan 9;63(1):321-334. doi: 10.1021/acs.jcim.2c01344. Epub 2022 Dec 28. J Chem Inf Model. 2023. PMID: 36576351

8

pH-Dependent Capping Interactions Induce Large-Scale Structural Transitions in i-Motifs.

Serrano-Chacón I, Mir B, Cupellini L, Colizzi F, Orozco M, Escaja N, González C. Serrano-Chacón I, et al. Among authors: colizzi f. J Am Chem Soc. 2023 Feb 15;145(6):3696-3705. doi: 10.1021/jacs.2c13043. Epub 2023 Feb 6. J Am Chem Soc. 2023. PMID: 36745195 Free PMC article.

9

RNA unwinding from reweighted pulling simulations.

Colizzi F, Bussi G. Colizzi F, et al. J Am Chem Soc. 2012 Mar 21;134(11):5173-9. doi: 10.1021/ja210531q. Epub 2012 Mar 6. J Am Chem Soc. 2012. PMID: 22313354

10

Single-molecule pulling simulations can discern active from inactive enzyme inhibitors.

Colizzi F, Perozzo R, Scapozza L, Recanatini M, Cavalli A. Colizzi F, et al. J Am Chem Soc. 2010 Jun 2;132(21):7361-71. doi: 10.1021/ja100259r. J Am Chem Soc. 2010. PMID: 20462212

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