Decherchi S - Search Results

1

Allosteric Communication Networks in Proteins Revealed through Pocket Crosstalk Analysis.

La Sala G, Decherchi S, De Vivo M, Rocchia W. La Sala G, et al. Among authors: decherchi s. ACS Cent Sci. 2017 Sep 27;3(9):949-960. doi: 10.1021/acscentsci.7b00211. Epub 2017 Aug 10. ACS Cent Sci. 2017. PMID: 28979936 Free PMC article.

2

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.

3

A general and robust ray-casting-based algorithm for triangulating surfaces at the nanoscale.

Decherchi S, Rocchia W. Decherchi S, et al. PLoS One. 2013;8(4):e59744. doi: 10.1371/journal.pone.0059744. Epub 2013 Apr 5. PLoS One. 2013. PMID: 23577073 Free PMC article.

4

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.

5

The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning.

Decherchi S, Berteotti A, Bottegoni G, Rocchia W, Cavalli A. Decherchi S, et al. Nat Commun. 2015 Jan 27;6:6155. doi: 10.1038/ncomms7155. Nat Commun. 2015. PMID: 25625196 Free PMC article.

6

Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations.

Mollica L, Decherchi S, Zia SR, Gaspari R, Cavalli A, Rocchia W. Mollica L, et al. Among authors: decherchi s. Sci Rep. 2015 Jun 23;5:11539. doi: 10.1038/srep11539. Sci Rep. 2015. PMID: 26103621 Free PMC article.

7

A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.

Spyrakis F, Benedetti P, Decherchi S, Rocchia W, Cavalli A, Alcaro S, Ortuso F, Baroni M, Cruciani G. Spyrakis F, et al. Among authors: decherchi s. J Chem Inf Model. 2015 Oct 26;55(10):2256-74. doi: 10.1021/acs.jcim.5b00169. Epub 2015 Sep 22. J Chem Inf Model. 2015. PMID: 26355717 Free 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: decherchi s. J Chem Theory Comput. 2014 Jun 10;10(6):2557-68. doi: 10.1021/ct400947t. J Chem Theory Comput. 2014. PMID: 26580776

9

Import Vector Domain Description: A Kernel Logistic One-Class Learning Algorithm.

Decherchi S, Rocchia W. Decherchi S, et al. IEEE Trans Neural Netw Learn Syst. 2017 Jul;28(7):1722-1729. doi: 10.1109/TNNLS.2016.2547220. Epub 2016 Apr 12. IEEE Trans Neural Netw Learn Syst. 2017. PMID: 27093710

10

Corrigendum: Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations.

Mollica L, Decherchi S, Zia SR, Gaspari R, Cavalli A, Rocchia W. Mollica L, et al. Among authors: decherchi s. Sci Rep. 2016 May 6;6:25299. doi: 10.1038/srep25299. Sci Rep. 2016. PMID: 27151769 Free PMC article. No abstract available.

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