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Items: 1 to 20 of 22

1.

Interaction of a Polyarginine Peptide with Membranes of Different Mechanical Properties.

Crosio MA, Via MA, Cámara CI, Mangiarotti A, Del Pópolo MG, Wilke N.

Biomolecules. 2019 Oct 18;9(10). pii: E625. doi: 10.3390/biom9100625.

2.

Hopanoids Like Sterols Form Compact but Fluid Films.

Mangiarotti A, Galassi VV, Puentes EN, Oliveira RG, Del Pópolo MG, Wilke N.

Langmuir. 2019 Jul 30;35(30):9848-9857. doi: 10.1021/acs.langmuir.9b01641. Epub 2019 Jul 18.

PMID:
31268719
3.

Adsorption and insertion of polyarginine peptides into membrane pores: The trade-off between electrostatics, acid-base chemistry and pore formation energy.

Ramírez PG, Del Pópolo MG, Vila JA, Szleifer I, Longo GS.

J Colloid Interface Sci. 2019 Sep 15;552:701-711. doi: 10.1016/j.jcis.2019.05.087. Epub 2019 May 30.

PMID:
31176053
4.

Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals.

Ferguson M, Moyano MS, Tribello GA, Crawford DE, Bringa EM, James SL, Kohanoff J, Del Pópolo MG.

Chem Sci. 2019 Jan 23;10(10):2924-2929. doi: 10.1039/c8sc04971h. eCollection 2019 Mar 14.

5.

Mechanisms of Iodide⁻Triiodide Exchange Reactions in Ionic Liquids: A Reactive Molecular-Dynamics Exploration.

Byrne A, Bringa EM, Del Pópolo MG, Kohanoff JJ, Galassi V, English NJ.

Int J Mol Sci. 2019 Mar 5;20(5). pii: E1123. doi: 10.3390/ijms20051123.

6.

Elucidating mysteries of phase-segregated membranes: mobile-lipid recruitment facilitates pores' passage to the fluid phase.

López Martí JM, English NJ, Del Pópolo MG.

Phys Chem Chem Phys. 2018 Jul 18;20(28):19234-19239. doi: 10.1039/c8cp00958a.

PMID:
29989117
7.

Using Intrinsic Surfaces To Calculate the Free-Energy Change When Nanoparticles Adsorb on Membranes.

Klug J, Triguero C, Del Pópolo MG, Tribello GA.

J Phys Chem B. 2018 Jun 21;122(24):6417-6422. doi: 10.1021/acs.jpcb.8b03661. Epub 2018 Jun 12.

PMID:
29851486
8.

Negative Dipole Potentials and Carboxylic Polar Head Groups Foster the Insertion of Cell-Penetrating Peptides into Lipid Monolayers.

Via MA, Del Pópolo MG, Wilke N.

Langmuir. 2018 Mar 6;34(9):3102-3111. doi: 10.1021/acs.langmuir.7b04038. Epub 2018 Feb 19.

PMID:
29394073
9.

On the Mechanism of the Iodide-Triiodide Exchange Reaction in a Solid-State Ionic Liquid.

Grossi J, Kohanoff JJ, English NJ, Bringa EM, Del Pópolo MG.

J Phys Chem B. 2017 Jul 6;121(26):6436-6441. doi: 10.1021/acs.jpcb.7b01034. Epub 2017 Jun 21.

PMID:
28636376
10.

Molecular Explanation for the Abnormal Flux of Material into a Hot Spot in Ester Monolayers.

Galassi VV, Del Popolo MG, Fischer TM, Wilke N.

J Phys Chem B. 2017 Jun 8;121(22):5621-5632. doi: 10.1021/acs.jpcb.7b00949. Epub 2017 May 25.

PMID:
28493697
11.

Liquids with permanent porosity.

Giri N, Del Pópolo MG, Melaugh G, Greenaway RL, Rätzke K, Koschine T, Pison L, Gomes MF, Cooper AI, James SL.

Nature. 2015 Nov 12;527(7577):216-20. doi: 10.1038/nature16072.

PMID:
26560299
12.

Designing and understanding permanent microporosity in liquids.

Melaugh G, Giri N, Davidson CE, James SL, Del Pópolo MG.

Phys Chem Chem Phys. 2014 May 28;16(20):9422-31. doi: 10.1039/c4cp00582a.

PMID:
24722729
13.

H-bond refinement for electron transfer membrane-bound protein-protein complexes: cytochrome c oxidase and cytochrome c552.

Masone D, Aloia FC, Del Pópolo MG.

Comput Biol Chem. 2013 Dec;47:31-6. doi: 10.1016/j.compbiolchem.2013.05.004. Epub 2013 Jun 19.

PMID:
23872047
14.

Dry excess electrons in room-temperature ionic liquids.

Margulis CJ, Annapureddy HV, De Biase PM, Coker D, Kohanoff J, Del Pópolo MG.

J Am Chem Soc. 2011 Dec 21;133(50):20186-93. doi: 10.1021/ja203412v. Epub 2011 Nov 22.

PMID:
22032301
15.

Clusters, liquids, and crystals of dialkyimidazolium salts. A combined perspective from ab initio and classical computer simulations.

Del Pópolo MG, Kohanoff J, Lynden-Bell RM, Pinilla C.

Acc Chem Res. 2007 Nov;40(11):1156-64. Epub 2007 Nov 3. Review.

PMID:
17979251
16.

Simulations of ionic liquids, solutions, and surfaces.

Lynden-Bell RM, Del Pópolo MG, Youngs TG, Kohanoff J, Hanke CG, Harper JB, Pinilla CC.

Acc Chem Res. 2007 Nov;40(11):1138-45. Epub 2007 Oct 4. Review.

PMID:
17914887
17.

Structure and dynamics of a confined ionic liquid. Topics of relevance to dye-sensitized solar cells.

Pinilla C, Del Pópolo MG, Lynden-Bell RM, Kohanoff J.

J Phys Chem B. 2005 Sep 29;109(38):17922-7.

PMID:
16853300
18.

Ab initio molecular dynamics simulation of a room temperature ionic liquid.

Del Pópolo MG, Lynden-Bell RM, Kohanoff J.

J Phys Chem B. 2005 Mar 31;109(12):5895-902.

PMID:
16851642
19.

Solvation structure and transport of acidic protons in ionic liquids: a first-principles simulation study.

Del Pópolo MG, Kohanoff J, Lynden-Bell RM.

J Phys Chem B. 2006 May 4;110(17):8798-803.

PMID:
16640438
20.

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