Vargiu AV - Search Results

1

Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes.

Öztürk I, Gervasoni S, Guccione C, Bosin A, Vargiu AV, Ruggerone P, Malloci G. Öztürk I, et al. Among authors: vargiu av. Molecules. 2024 Sep 17;29(18):4416. doi: 10.3390/molecules29184416. Molecules. 2024. PMID: 39339411 Free PMC article.

2

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

3

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.

4

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

5

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.

6

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

7

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.

8

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

9

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

10

Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations.

Vargiu AV, Collu F, Schulz R, Pos KM, Zacharias M, Kleinekathöfer U, Ruggerone P. Vargiu AV, et al. J Am Chem Soc. 2011 Jul 20;133(28):10704-7. doi: 10.1021/ja202666x. Epub 2011 Jun 27. J Am Chem Soc. 2011. PMID: 21707050

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