Decherchi S - Search Results

1

Sources of biases in the in vitro testing of nanomaterials: the role of the biomolecular corona.

Castagnola V, Tomati V, Boselli L, Braccia C, Decherchi S, Pompa PP, Pedemonte N, Benfenati F, Armirotti A. Castagnola V, et al. Among authors: decherchi s. Nanoscale Horiz. 2024 Apr 29;9(5):799-816. doi: 10.1039/d3nh00510k. Nanoscale Horiz. 2024. PMID: 38563642

2

Optimal Transport for Free Energy Estimation.

Decherchi S, Cavalli A. Decherchi S, et al. J Phys Chem Lett. 2023 Feb 16;14(6):1618-1625. doi: 10.1021/acs.jpclett.2c03523. Epub 2023 Feb 7. J Phys Chem Lett. 2023. PMID: 36749941 Free PMC article.

3

On the allosteric puzzle and pocket crosstalk through computational means.

Aguti R, Bernetti M, Bosio S, Decherchi S, Cavalli A. Aguti R, et al. Among authors: decherchi s. J Chem Phys. 2023 Apr 28;158(16):165101. doi: 10.1063/5.0145364. J Chem Phys. 2023. PMID: 37093144

4

OBIWAN: An Element-Wise Scalable Feed-Forward Neural Network Potential.

Martire S, Decherchi S, Cavalli A. Martire S, et al. Among authors: decherchi s. J Chem Theory Comput. 2024 Jul 23;20(14):6287-6302. doi: 10.1021/acs.jctc.4c00342. Epub 2024 Jul 8. J Chem Theory Comput. 2024. PMID: 38978155

5

Probabilistic Pocket Druggability Prediction via One-Class Learning.

Aguti R, Gardini E, Bertazzo M, Decherchi S, Cavalli A. Aguti R, et al. Among authors: decherchi s. Front Pharmacol. 2022 Jun 29;13:870479. doi: 10.3389/fphar.2022.870479. eCollection 2022. Front Pharmacol. 2022. PMID: 35847005 Free PMC article.

6

Molecular Dynamics and Machine Learning Give Insights on the Flexibility-Activity Relationships in Tyrosine Kinome.

Majumdar S, Di Palma F, Spyrakis F, Decherchi S, Cavalli A. Majumdar S, et al. Among authors: decherchi s. J Chem Inf Model. 2023 Aug 14;63(15):4814-4826. doi: 10.1021/acs.jcim.3c00738. Epub 2023 Jul 18. J Chem Inf Model. 2023. PMID: 37462363 Free PMC article.

7

Between algorithm and model: different Molecular Surface definitions for the Poisson-Boltzmann based electrostatic characterization of biomolecules in solution.

Decherchi S, Colmenares J, Catalano CE, Spagnuolo M, Alexov E, Rocchia W. Decherchi S, et al. Commun Comput Phys. 2013 Jan 1;13:61-89. doi: 10.4208/cicp.050711.111111s. Epub 2012 Dec 6. Commun Comput Phys. 2013. PMID: 23519863 Free PMC article.

8

Spathial: an R package for the evolutionary analysis of biological data.

Gardini E, Giorgi FM, Decherchi S, Cavalli A. Gardini E, et al. Among authors: decherchi s. Bioinformatics. 2020 Nov 1;36(17):4664-4667. doi: 10.1093/bioinformatics/btaa273. Bioinformatics. 2020. PMID: 32437522

9

Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.

Decherchi S, Cavalli A. Decherchi S, et al. Chem Rev. 2020 Dec 9;120(23):12788-12833. doi: 10.1021/acs.chemrev.0c00534. Epub 2020 Oct 2. Chem Rev. 2020. PMID: 33006893 Free PMC article. Review.

10

Implicit solvent methods for free energy estimation.

Decherchi S, Masetti M, Vyalov I, Rocchia W. Decherchi S, et al. Eur J Med Chem. 2015 Feb 16;91:27-42. doi: 10.1016/j.ejmech.2014.08.064. Epub 2014 Aug 25. Eur J Med Chem. 2015. PMID: 25193298 Free PMC article. Review.

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My Custom Filters

Publication date

Text availability

Article attribute

Article type

Article Language

Species

Sex

Age

Other

36 results

Search Page

Filters