Rocchia W - Search Results

1

Computational Mutagenesis of Antibody Fragments: Disentangling Side Chains from ΔΔG Predictions.

Tandiana R, Barletta GP, Soler MA, Fortuna S, Rocchia W. Tandiana R, et al. Among authors: rocchia w. J Chem Theory Comput. 2024 Mar 26;20(6):2630-2642. doi: 10.1021/acs.jctc.3c01225. Epub 2024 Mar 6. J Chem Theory Comput. 2024. PMID: 38445482

2

Multiplexed Discrimination of Single Amino Acid Residues in Polypeptides in a Single SERS Hot Spot.

Huang JA, Mousavi MZ, Giovannini G, Zhao Y, Hubarevich A, Soler MA, Rocchia W, Garoli D, De Angelis F. Huang JA, et al. Among authors: rocchia w. Angew Chem Int Ed Engl. 2020 Jul 6;59(28):11423-11431. doi: 10.1002/anie.202000489. Epub 2020 May 7. Angew Chem Int Ed Engl. 2020. PMID: 32250516

3

Tuning Local Hydration Enables a Deeper Understanding of Protein-Ligand Binding: The PP1-Src Kinase Case.

Spitaleri A, Zia SR, Di Micco P, Al-Lazikani B, Soler MA, Rocchia W. Spitaleri A, et al. Among authors: rocchia w. J Phys Chem Lett. 2021 Jan 14;12(1):49-58. doi: 10.1021/acs.jpclett.0c03075. Epub 2020 Dec 10. J Phys Chem Lett. 2021. PMID: 33300337 Free PMC article.

4

Enhanced Molecular Dynamics Method to Efficiently Increase the Discrimination Capability of Computational Protein-Protein Docking.

Scafuri N, Soler MA, Spitaleri A, Rocchia W. Scafuri N, et al. Among authors: rocchia w. J Chem Theory Comput. 2021 Nov 9;17(11):7271-7280. doi: 10.1021/acs.jctc.1c00789. Epub 2021 Oct 15. J Chem Theory Comput. 2021. PMID: 34653335 Free PMC article.

5

A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven pK_a Predictions in Proteins.

Reis PBPS, Bertolini M, Montanari F, Rocchia W, Machuqueiro M, Clevert DA. Reis PBPS, et al. Among authors: rocchia w. J Chem Theory Comput. 2022 Aug 9;18(8):5068-5078. doi: 10.1021/acs.jctc.2c00308. Epub 2022 Jul 15. J Chem Theory Comput. 2022. PMID: 35837736 Free PMC article.

6

Antibody-Antigen Binding Interface Analysis in the Big Data Era.

Reis PBPS, Barletta GP, Gagliardi L, Fortuna S, Soler MA, Rocchia W. Reis PBPS, et al. Among authors: rocchia w. Front Mol Biosci. 2022 Jul 14;9:945808. doi: 10.3389/fmolb.2022.945808. eCollection 2022. Front Mol Biosci. 2022. PMID: 35911958 Free PMC article.

7

SiteFerret: Beyond Simple Pocket Identification in Proteins.

Gagliardi L, Rocchia W. Gagliardi L, et al. Among authors: rocchia w. J Chem Theory Comput. 2023 Aug 8;19(15):5242-5259. doi: 10.1021/acs.jctc.2c01306. Epub 2023 Jul 20. J Chem Theory Comput. 2023. PMID: 37470784 Free PMC article.

8

Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space.

Pisani P, Piro P, Decherchi S, Bottegoni G, Sona D, Murino V, Rocchia W, Cavalli A. Pisani P, et al. Among authors: rocchia w. J Chem Theory Comput. 2014 Jun 10;10(6):2557-68. doi: 10.1021/ct400947t. J Chem Theory Comput. 2014. PMID: 26580776

9

Force Field Parametrization of Metal Ions from Statistical Learning Techniques.

Fracchia F, Del Frate G, Mancini G, Rocchia W, Barone V. Fracchia F, et al. Among authors: rocchia w. J Chem Theory Comput. 2018 Jan 9;14(1):255-273. doi: 10.1021/acs.jctc.7b00779. Epub 2017 Dec 6. J Chem Theory Comput. 2018. PMID: 29112432 Free PMC article.

10

Fast Dynamic Docking Guided by Adaptive Electrostatic Bias: The MD-Binding Approach.

Spitaleri A, Decherchi S, Cavalli A, Rocchia W. Spitaleri A, et al. Among authors: rocchia w. J Chem Theory Comput. 2018 Mar 13;14(3):1727-1736. doi: 10.1021/acs.jctc.7b01088. Epub 2018 Feb 9. J Chem Theory Comput. 2018. PMID: 29351374 Free article.

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