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Items: 31

1.

An Atomistic Look into Bio-inspired Nanoparticles and their Molecular Interactions with Cells.

Petretto E, Campomanes P, Stellacci F, Rothen-Rutishauser B, Petri-Fink A, Vanni S.

Chimia (Aarau). 2019 Feb 27;73(1):78-80. doi: 10.2533/chimia.2019.78. Review.

PMID:
30814004
2.

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor.

Cong X, Campomanes P, Kless A, Schapitz I, Wagener M, Koch T, Carloni P.

PLoS One. 2015 Aug 17;10(8):e0135998. doi: 10.1371/journal.pone.0135998. eCollection 2015.

3.

The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase.

Campomanes P, Rothlisberger U, Alfonso-Prieto M, Rovira C.

J Am Chem Soc. 2015 Sep 2;137(34):11170-8. doi: 10.1021/jacs.5b06796. Epub 2015 Aug 24.

PMID:
26274391
4.

Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets.

Palermo G, Bauer I, Campomanes P, Cavalli A, Armirotti A, Girotto S, Rothlisberger U, De Vivo M.

PLoS Comput Biol. 2015 Jun 25;11(6):e1004231. doi: 10.1371/journal.pcbi.1004231. eCollection 2015 Jun.

5.

Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion.

Palermo G, Campomanes P, Cavalli A, Rothlisberger U, De Vivo M.

J Phys Chem B. 2015 Jan 22;119(3):789-801. doi: 10.1021/jp5052276. Epub 2014 Oct 3.

PMID:
25205244
6.

Ligand substitutions between ruthenium-cymene compounds can control protein versus DNA targeting and anticancer activity.

Adhireksan Z, Davey GE, Campomanes P, Groessl M, Clavel CM, Yu H, Nazarov AA, Yeo CH, Ang WH, Dröge P, Rothlisberger U, Dyson PJ, Davey CA.

Nat Commun. 2014 Mar 18;5:3462. doi: 10.1038/ncomms4462.

7.

Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle.

Campomanes P, Neri M, Horta BA, Röhrig UF, Vanni S, Tavernelli I, Rothlisberger U.

J Am Chem Soc. 2014 Mar 12;136(10):3842-51. doi: 10.1021/ja411303v. Epub 2014 Feb 25.

PMID:
24512648
8.

Assigning the EPR fine structure parameters of the Mn(II) centers in Bacillus subtilis oxalate decarboxylase by site-directed mutagenesis and DFT/MM calculations.

Campomanes P, Kellett WF, Easthon LM, Ozarowski A, Allen KN, Angerhofer A, Rothlisberger U, Richards NG.

J Am Chem Soc. 2014 Feb 12;136(6):2313-23. doi: 10.1021/ja408138f. Epub 2014 Jan 28.

9.

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin.

Doemer M, Maurer P, Campomanes P, Tavernelli I, Rothlisberger U.

J Chem Theory Comput. 2014 Jan 14;10(1):412-22. doi: 10.1021/ct400697n. Epub 2013 Nov 18.

PMID:
26579920
10.

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls.

Valsson O, Campomanes P, Tavernelli I, Rothlisberger U, Filippi C.

J Chem Theory Comput. 2013 May 14;9(5):2441-54. doi: 10.1021/ct3010408. Epub 2013 Apr 2.

PMID:
26583734
11.

Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis.

Palermo G, Campomanes P, Neri M, Piomelli D, Cavalli A, Rothlisberger U, De Vivo M.

J Chem Theory Comput. 2013 Feb 12;9(2):1202-13. doi: 10.1021/ct300611q. Epub 2013 Jan 15.

PMID:
26588763
12.

Ion binding and internal hydration in the multidrug resistance secondary active transporter NorM investigated by molecular dynamics simulations.

Vanni S, Campomanes P, Marcia M, Rothlisberger U.

Biochemistry. 2012 Feb 14;51(6):1281-7. doi: 10.1021/bi2015184. Epub 2012 Feb 3.

PMID:
22295886
13.

Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.

Brunk E, Ashari N, Athri P, Campomanes P, de Carvalho FF, Curchod BF, Diamantis P, Doemer M, Garrec J, Laktionov A, Micciarelli M, Neri M, Palermo G, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U.

Chimia (Aarau). 2011;65(9):667-71. Review.

PMID:
22026176
14.

Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena.

Curchod BF, Campomanes P, Laktionov A, Neri M, Penfold TJ, Vanni S, Tavernelli I, Rothlisberger U.

Chimia (Aarau). 2011;65(5):330-3.

PMID:
21744687
15.

Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation.

Parker LJ, Italiano LC, Morton CJ, Hancock NC, Ascher DB, Aitken JB, Harris HH, Campomanes P, Rothlisberger U, De Luca A, Lo Bello M, Ang WH, Dyson PJ, Parker MW.

Chemistry. 2011 Jul 4;17(28):7806-16. doi: 10.1002/chem.201100586. Epub 2011 Jun 16.

PMID:
21681839
16.

Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps.

Dutta B, Curchod BF, Campomanes P, Solari E, Scopelliti R, Rothlisberger U, Severin K.

Chemistry. 2010 Jul 26;16(28):8400-9. doi: 10.1002/chem.201000855.

PMID:
20583066
17.

Understanding regioselective cleavage in peptide hydrolysis by a palladium(II) aqua complex: a theoretical point of view.

Yeguas V, Campomanes P, López R, Díaz N, Suárez D.

J Phys Chem B. 2010 Jul 1;114(25):8525-35. doi: 10.1021/jp101870j.

PMID:
20527949
18.

Reactivity of a rhenium hydroxo-carbonyl complex toward carbon disulfide: insights from theory.

Yeguas V, Campomanes P, López R.

Dalton Trans. 2010 Jan 21;39(3):874-82. doi: 10.1039/b915766b. Epub 2009 Nov 20.

PMID:
20066232
19.

On the mechanism of cyclization of 5-hexenylchromate intermediates in the reactions of Fischer carbene complexes with a lithium enolate and allylmagnesium bromide.

Campomanes P, Flórez J, Pérez-Sánchez I, Suero MG, Sordo TL, Menéndez MI.

J Org Chem. 2009 Sep 18;74(18):7059-66. doi: 10.1021/jo901353s.

PMID:
19689118
20.

Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study.

Yeguas V, Díaz N, Campomanes P, López R.

Dalton Trans. 2008 Dec 7;(45):6427-34. doi: 10.1039/b810868d. Epub 2008 Oct 8.

PMID:
19002330
21.

Molecular magnetic properties of heteroporphyrins: a theoretical analysis.

Campomanes P, Menéndez MI, Cárdenas-Jirón GI, Sordo TL.

Phys Chem Chem Phys. 2007 Nov 14;9(42):5644-8. Epub 2007 Sep 7.

PMID:
17960251
22.

Synthesis of cyclohexanol derivatives by zirconocene-mediated ring-contraction reactions of seven-membered cyclic enol ethers.

Barluenga J, Alvarez-Rodrigo L, Rodríguez F, Fañanás FJ, Sordo TL, Campomanes P.

Angew Chem Int Ed Engl. 2007;46(15):2607-9. No abstract available.

PMID:
17310491
23.
24.

Synthesis of beta-lactams by Ag+-induced ring expansion of 1-hydroxycyclopropylamines: a theoretical analysis.

Campomanes P, Menéndez MI, Cárdenas-Jirón GI, Sordo TL.

J Phys Chem A. 2005 Sep 1;109(34):7822-31.

PMID:
16834160
25.

Mechanism of cycloaddition reactions between ketene and N-silyl-, N-germyl-, and N-stannylimines: a theoretical investigation.

Campomanes P, Menéndez MI, Sordo TL.

J Phys Chem A. 2005 Dec 8;109(48):11022-6.

PMID:
16331946
26.

[W(CO)5]-catalyzed endo- or exo-cycloisomerization reactions of 1,1-disubstituted 4-pentyn-1-ols: experimental and theoretical studies.

Barluenga J, Diéguez A, Rodríguez F, Fañanás FJ, Sordo T, Campomanes P.

Chemistry. 2005 Sep 19;11(19):5735-41.

PMID:
16035006
27.

A theoretical analysis of the coordination modes of CuII with penicillins: activation of the beta-lactam C-N bond.

Campomanes P, Menéndez MI, López R, Sordo TL.

Chemphyschem. 2005 Feb;6(2):344-51.

PMID:
15751358
28.

Solvent-assisted new reaction pathways for the (THF)W(CO)5-promoted endo- and exo-cycloisomerization of 4-pentyn-1-ol: a theoretical investigation.

Sordo T, Campomanes P, Diéguez A, Rodríguez F, Fañanás FJ.

J Am Chem Soc. 2005 Jan 26;127(3):944-52.

PMID:
15656633
29.

Stereodynamics of bond rotation in tertiary 1-naphthoic acid amides: a computational study.

Campomanes P, Menéndez MI, López R, Sordo TL.

J Comput Chem. 2005 Mar;26(4):365-73.

PMID:
15648099
31.

Synthesis of beta-lactams from a N-rhenaimine: effect of the transition metal on the energetic profile of the Staudinger reaction.

Hevia E, Pérez J, Riera V, Miguel D, Campomanes P, Menéndez MI, Sordo TL, García-Granda S.

J Am Chem Soc. 2003 Apr 2;125(13):3706-7.

PMID:
12656594

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