Del Galdo S - Search Results

1

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.

2

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

3

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.

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

The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study.

Del Galdo S, Fusè M, Barone V. Del Galdo S, et al. J Chem Theory Comput. 2020 May 12;16(5):3294-3306. doi: 10.1021/acs.jctc.0c00124. Epub 2020 Apr 21. J Chem Theory Comput. 2020. PMID: 32250614 Free PMC article.

6

Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics.

Mancini G, Del Galdo S, Chandramouli B, Pagliai M, Barone V. Mancini G, et al. Among authors: del galdo s. J Chem Theory Comput. 2020 Sep 8;16(9):5747-5761. doi: 10.1021/acs.jctc.0c00454. Epub 2020 Aug 11. J Chem Theory Comput. 2020. PMID: 32697580 Free PMC article.

7

Mechanistic insights into metal ions transit through threefold ferritin channel.

Chandramouli B, Del Galdo S, Mancini G, Barone V. Chandramouli B, et al. Among authors: del galdo s. Biochim Biophys Acta Gen Subj. 2019 Feb;1863(2):472-480. doi: 10.1016/j.bbagen.2018.11.010. Epub 2018 Nov 26. Biochim Biophys Acta Gen Subj. 2019. PMID: 30496786

8

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

9

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

10

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach.

Del Galdo S, Fusè M, Barone V. Del Galdo S, et al. Front Chem. 2020 Jul 7;8:584. doi: 10.3389/fchem.2020.00584. eCollection 2020. Front Chem. 2020. PMID: 32733856 Free PMC article.

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