Del Galdo S - Search Results

1

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor.

Glaser J, Sedova A, Galanie S, Kneller DW, Davidson RB, Maradzike E, Del Galdo S, Labbé A, Hsu DJ, Agarwal R, Bykov D, Tharrington A, Parks JM, Smith DMA, Daidone I, Coates L, Kovalevsky A, Smith JC. Glaser J, et al. Among authors: del galdo s. ACS Pharmacol Transl Sci. 2022 Apr 4;5(4):255-265. doi: 10.1021/acsptsci.2c00026. eCollection 2022 Apr 8. ACS Pharmacol Transl Sci. 2022. PMID: 35434531 Free PMC article.

2

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces.

Zanetti-Polzi L, Biswas AD, Del Galdo S, Barone V, Daidone I. Zanetti-Polzi L, et al. Among authors: del galdo s. J Phys Chem B. 2019 Aug 1;123(30):6474-6480. doi: 10.1021/acs.jpcb.9b06375. Epub 2019 Jul 19. J Phys Chem B. 2019. PMID: 31280567

3

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory.

Zanetti-Polzi L , Del Galdo S , Daidone I , D'Abramo M , Barone V , Aschi M , Amadei A . Zanetti-Polzi L , et al. Among authors: del galdo s. Phys Chem Chem Phys. 2018 Oct 7;20(37):24369-24378. doi: 10.1039/c8cp04190c. Epub 2018 Sep 14. Phys Chem Chem Phys. 2018. PMID: 30215645

4

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties.

Del Galdo S, Mancini G, Daidone I, Zanetti Polzi L, Amadei A, Barone V. Del Galdo S, et al. J Comput Chem. 2018 Aug 15;39(22):1747-1756. doi: 10.1002/jcc.25351. Epub 2018 May 14. J Comput Chem. 2018. PMID: 29756218

5

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code.

Carrillo-Parramon O, Del Galdo S, Aschi M, Mancini G, Amadei A, Barone V. Carrillo-Parramon O, et al. Among authors: del galdo s. J Chem Theory Comput. 2017 Nov 14;13(11):5506-5514. doi: 10.1021/acs.jctc.7b00341. Epub 2017 Oct 6. J Chem Theory Comput. 2017. PMID: 28933839

6

Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches.

Del Galdo S, Chandramouli B, Mancini G, Barone V. Del Galdo S, et al. J Chem Theory Comput. 2019 May 14;15(5):3170-3184. doi: 10.1021/acs.jctc.9b00120. Epub 2019 Apr 17. J Chem Theory Comput. 2019. PMID: 30951306 Free article.

7

In silico characterization of protein partial molecular volumes and hydration shells.

Del Galdo S, Marracino P, D'Abramo M, Amadei A. Del Galdo S, et al. Phys Chem Chem Phys. 2015 Dec 14;17(46):31270-7. doi: 10.1039/c5cp05891k. Phys Chem Chem Phys. 2015. PMID: 26549621

8

The unfolding effects on the protein hydration shell and partial molar volume: a computational study.

Del Galdo S, Amadei A. Del Galdo S, et al. Phys Chem Chem Phys. 2016 Oct 12;18(40):28175-28182. doi: 10.1039/c6cp05029h. Phys Chem Chem Phys. 2016. PMID: 27711549

9

Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches.

Chandramouli B, Del Galdo S, Mancini G, Tasinato N, Barone V. Chandramouli B, et al. Among authors: del galdo s. Biopolymers. 2018 Aug;109(10):e23109. doi: 10.1002/bip.23109. Epub 2018 Mar 9. Biopolymers. 2018. PMID: 29520768 Review.

10

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models.

Chandramouli B , Del Galdo S , Fusè M , Barone V , Mancini G . Chandramouli B , et al. Among authors: del galdo s. Phys Chem Chem Phys. 2019 Sep 18;21(36):19921-19934. doi: 10.1039/c9cp03557e. Phys Chem Chem Phys. 2019. PMID: 31475256

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