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Items: 1 to 20 of 57

1.

Elucidating the Nature of Interactions in Collagen Triple-Helix Wrapping.

Cutini M, Pantaleone S, Ugliengo P.

J Phys Chem Lett. 2019 Dec 19;10(24):7644-7649. doi: 10.1021/acs.jpclett.9b03125. Epub 2019 Nov 27.

PMID:
31738560
2.

Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites.

Cutini M, Civalleri B, Ugliengo P.

ACS Omega. 2019 Jan 23;4(1):1838-1846. doi: 10.1021/acsomega.8b03135. eCollection 2019 Jan 31.

3.

Decoding Collagen Triple Helix Stability by Means of Hybrid DFT Simulations.

Cutini M, Bocus M, Ugliengo P.

J Phys Chem B. 2019 Aug 29;123(34):7354-7364. doi: 10.1021/acs.jpcb.9b05222. Epub 2019 Aug 14.

PMID:
31365821
4.

Silicate-mediated interstellar water formation: A theoretical study.

Molpeceres G, Rimola A, Ceccarelli C, Kästner J, Ugliengo P, Maté B.

Mon Not R Astron Soc. 2019 May 14;482(2):5389-5400. doi: 10.1093/mnras/sty3024. Epub 2018 Nov 10.

5.

The rise of computer modeling in prebiotic chemistry: Comment on "Prebiotic chemistry and origins of life research with atomistic computer simulations" by A. Pérez-Villa et al.

Ugliengo P.

Phys Life Rev. 2019 Mar 27. pii: S1571-0645(19)30059-4. doi: 10.1016/j.plrev.2019.03.013. [Epub ahead of print] No abstract available.

PMID:
30948234
6.
7.

Role of Mineral Surfaces in Prebiotic Chemical Evolution. In Silico Quantum Mechanical Studies.

Rimola A, Sodupe M, Ugliengo P.

Life (Basel). 2019 Jan 17;9(1). pii: E10. doi: 10.3390/life9010010. Review.

8.

Formamide Adsorption at the Amorphous Silica Surface: A Combined Experimental and Computational Approach.

Signorile M, Salvini C, Zamirri L, Bonino F, Martra G, Sodupe M, Ugliengo P.

Life (Basel). 2018 Sep 23;8(4). pii: E42. doi: 10.3390/life8040042.

9.

When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO2 (101) Anatase Surface through Periodic DFT-D2 Simulations.

Pantaleone S, Ugliengo P, Sodupe M, Rimola A.

Chemistry. 2018 Nov 2;24(61):16292-16301. doi: 10.1002/chem.201803263. Epub 2018 Oct 24.

PMID:
30212609
10.

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields.

Macià Escatllar A, Ugliengo P, Bromley ST.

J Chem Phys. 2017 Jun 14;146(22):224704. doi: 10.1063/1.4985083.

PMID:
29166061
11.

Working at the membrane interface: Ligand-induced changes in dynamic conformation and oligomeric structure in human aromatase.

Di Nardo G, Cimicata G, Baravalle R, Dell'Angelo V, Ciaramella A, Catucci G, Ugliengo P, Gilardi G.

Biotechnol Appl Biochem. 2018 Jan;65(1):46-53. doi: 10.1002/bab.1613. Epub 2017 Oct 23.

PMID:
28926141
12.

Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features.

Corno M, Delle Piane M, Choquet P, Ugliengo P.

Phys Chem Chem Phys. 2017 Mar 15;19(11):7793-7806. doi: 10.1039/c6cp07909a.

PMID:
28262865
13.

Method Dependence of Proline Ring Flexibility in the Poly-l-Proline Type II Polymer.

Cutini M, Corno M, Ugliengo P.

J Chem Theory Comput. 2017 Jan 10;13(1):370-379. doi: 10.1021/acs.jctc.6b01045. Epub 2016 Dec 15.

PMID:
27976574
14.

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals.

Cutini M, Civalleri B, Corno M, Orlando R, Brandenburg JG, Maschio L, Ugliengo P.

J Chem Theory Comput. 2016 Jul 12;12(7):3340-52. doi: 10.1021/acs.jctc.6b00304. Epub 2016 Jun 29.

PMID:
27304925
15.

Elucidating the fundamental forces in protein crystal formation: the case of crambin.

Delle Piane M, Corno M, Orlando R, Dovesi R, Ugliengo P.

Chem Sci. 2016 Feb 1;7(2):1496-1507. doi: 10.1039/c5sc03447g. Epub 2015 Nov 24.

16.

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.

Corno M, Delle Piane M, Monti S, Moreno-Couranjou M, Choquet P, Ugliengo P.

Langmuir. 2015 Jun 16;31(23):6321-31. doi: 10.1021/acs.langmuir.5b01828. Epub 2015 Jun 5.

17.

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study.

Navarro-Ruiz J, Sodupe M, Ugliengo P, Rimola A.

Phys Chem Chem Phys. 2014 Sep 7;16(33):17447-57. doi: 10.1039/c4cp00819g.

PMID:
24781059
18.

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces.

Navarro-Ruiz J, Ugliengo P, Rimola A, Sodupe M.

J Phys Chem A. 2014 Aug 7;118(31):5866-75. doi: 10.1021/jp4118198. Epub 2014 Feb 19.

PMID:
24517343
19.

Silica-based materials as drug adsorbents: first principle investigation on the role of water microsolvation on Ibuprofen adsorption.

Delle Piane M, Vaccari S, Corno M, Ugliengo P.

J Phys Chem A. 2014 Aug 7;118(31):5801-7. doi: 10.1021/jp411173k. Epub 2014 Feb 4.

20.

Does Dispersion Dominate over H-Bonds in Drug-Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents.

Delle Piane M, Corno M, Ugliengo P.

J Chem Theory Comput. 2013 May 14;9(5):2404-15. doi: 10.1021/ct400073s. Epub 2013 Apr 17.

PMID:
26583731

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