Vargiu AV - Search Results

1

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.

Malloci G, Vargiu AV, Serra G, Bosin A, Ruggerone P, Ceccarelli M. Malloci G, et al. Among authors: vargiu av. Molecules. 2015 Aug 3;20(8):13997-4021. doi: 10.3390/molecules200813997. Molecules. 2015. PMID: 26247924 Free PMC article.

2

Supramolecular Hydrogels and Water Channels of Differing Diameters from Dipeptide Isomers.

Bellotto O, Scarel E, Pierri G, Rozhin P, Kralj S, Polentarutti M, Bandiera A, Rossi B, Vargiu AV, Tedesco C, Marchesan S. Bellotto O, et al. Among authors: vargiu av. Biomacromolecules. 2024 Apr 8;25(4):2476-2485. doi: 10.1021/acs.biomac.3c01439. Epub 2024 Mar 29. Biomacromolecules. 2024. PMID: 38551400

3

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

4

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.

5

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

6

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.

7

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

8

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.

9

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

10

Role of water during the extrusion of substrates by the efflux transporter AcrB.

Schulz R, Vargiu AV, Ruggerone P, Kleinekathöfer U. Schulz R, et al. Among authors: vargiu av. J Phys Chem B. 2011 Jun 30;115(25):8278-87. doi: 10.1021/jp200996x. Epub 2011 Jun 9. J Phys Chem B. 2011. PMID: 21657235

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