Vargiu AV - Search Results

1

A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056.

Scorciapino MA, Pirri G, Vargiu AV, Ruggerone P, Giuliani A, Casu M, Buerck J, Wadhwani P, Ulrich AS, Rinaldi AC. Scorciapino MA, et al. Among authors: vargiu av. Biophys J. 2012 Mar 7;102(5):1039-48. doi: 10.1016/j.bpj.2012.01.048. Epub 2012 Mar 6. Biophys J. 2012. PMID: 22404926 Free PMC article.

2

Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants.

Elia Venanzi NA, Basciu A, Vargiu AV, Kiparissides A, Dalby PA, Dikicioglu D. Elia Venanzi NA, et al. Among authors: vargiu av. J Chem Inf Model. 2024 Apr 8;64(7):2681-2694. doi: 10.1021/acs.jcim.3c00999. Epub 2024 Feb 22. J Chem Inf Model. 2024. PMID: 38386417 Free PMC article.

3

Peptide Stereochemistry Effects from pK_a-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel.

Adorinni S, Gentile S, Bellotto O, Kralj S, Parisi E, Cringoli MC, Deganutti C, Malloci G, Piccirilli F, Pengo P, Vaccari L, Geremia S, Vargiu AV, De Zorzi R, Marchesan S. Adorinni S, et al. Among authors: vargiu av. ACS Nano. 2024 Jan 30;18(4):3011-3022. doi: 10.1021/acsnano.3c08004. Epub 2024 Jan 18. ACS Nano. 2024. PMID: 38235673 Free article.

4

Anthramycin-DNA binding explored by molecular simulations.

Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Vargiu AV, et al. J Phys Chem B. 2006 Dec 7;110(48):24687-95. doi: 10.1021/jp063155n. J Phys Chem B. 2006. PMID: 17134232

5

Sliding of alkylating anticancer drugs along the minor groove of DNA: new insights on sequence selectivity.

Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Vargiu AV, et al. Biophys J. 2008 Jan 15;94(2):550-61. doi: 10.1529/biophysj.107.113308. Biophys J. 2008. PMID: 18160662 Free PMC article.

6

The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations.

Vargiu AV, Robertazzi A, Magistrato A, Ruggerone P, Carloni P. Vargiu AV, et al. J Phys Chem B. 2008 Apr 10;112(14):4401-9. doi: 10.1021/jp710078y. Epub 2008 Mar 19. J Phys Chem B. 2008. PMID: 18348562

7

Dissociation of minor groove binders from DNA: insights from metadynamics simulations.

Vargiu AV, Ruggerone P, Magistrato A, Carloni P. Vargiu AV, et al. Nucleic Acids Res. 2008 Oct;36(18):5910-21. doi: 10.1093/nar/gkn561. Epub 2008 Sep 18. Nucleic Acids Res. 2008. PMID: 18801848 Free PMC article.

8

Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations.

Robertazzi A, Vargiu AV, Magistrato A, Ruggerone P, Carloni P, de Hoog P, Reedijk J. Robertazzi A, et al. Among authors: vargiu av. J Phys Chem B. 2009 Aug 6;113(31):10881-90. doi: 10.1021/jp901210g. J Phys Chem B. 2009. PMID: 19719275

9

Functional rotation of the transporter AcrB: insights into drug extrusion from simulations.

Schulz R, Vargiu AV, Collu F, Kleinekathöfer U, Ruggerone P. Schulz R, et al. Among authors: vargiu av. PLoS Comput Biol. 2010 Jun 10;6(6):e1000806. doi: 10.1371/journal.pcbi.1000806. PLoS Comput Biol. 2010. PMID: 20548943 Free PMC article.

10

Molecular motions in drug design: the coming age of the metadynamics method.

Biarnés X, Bongarzone S, Vargiu AV, Carloni P, Ruggerone P. Biarnés X, et al. Among authors: vargiu av. J Comput Aided Mol Des. 2011 May;25(5):395-402. doi: 10.1007/s10822-011-9415-3. Epub 2011 Feb 17. J Comput Aided Mol Des. 2011. PMID: 21327922

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