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Pablo Campomanes

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Molecular Dynamics Simulations

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Publications

TOP 3
Stefano Vanni; Pablo Campomanes; Marco Marcia; Ursula Rothlisberger
Ion binding and internal hydration in the multidrug resistance secondary active transporter NorM investigated by molecular dynamics simulations.
Lorien J Parker; Ursula Rothlisberger; Jade B Aitken; Wee Han Ang; David B Ascher; Pablo Campomanes; Anastasia De Luca; Paul J Dyson; Nancy C Hancock; Hugh H Harris; Louis C Italiano; Mario Lo Bello; Craig J Morton; Michael W Parker
Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation.
Elizabeth Brunk; Pablo Campomanes; Basile F E Curchod; F Franco de Carvalho; Polydefkis Diamantis; Manuel Doemer; Julian Garrec; Andrey Laktionov; Marco Micciarelli; Marilisa Neri; Giulia Palermo; Thomas J Penfold; Negar Ashari; Prashanth Athri; Ivano Tavernelli; Stefano Vanni; Ursula Rothlisberger
Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.

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All Publications

2012: Stefano Vanni; Pablo Campomanes; Marco Marcia; Ursula Rothlisberger
Ion binding and internal hydration in the multidrug resistance secondary active transporter NorM investigated by molecular dynamics simulations.
Biochemistry 2012;51(6):1281-7.
2011: Lorien J Parker; Ursula Rothlisberger; Jade B Aitken; Wee Han Ang; David B Ascher; Pablo Campomanes; Anastasia De Luca; Paul J Dyson; Nancy C Hancock; Hugh H Harris; Louis C Italiano; Mario Lo Bello; Craig J Morton; Michael W Parker
Studies of glutathione transferase P1-1 bound to a platinum(IV)-based anticancer compound reveal the molecular basis of its activation.
Chemistry (Weinheim an der Bergstrasse, Germany) 2011;17(28):7806-16.
2011: Elizabeth Brunk; Pablo Campomanes; Basile F E Curchod; F Franco de Carvalho; Polydefkis Diamantis; Manuel Doemer; Julian Garrec; Andrey Laktionov; Marco Micciarelli; Marilisa Neri; Giulia Palermo; Thomas J Penfold; Negar Ashari; Prashanth Athri; Ivano Tavernelli; Stefano Vanni; Ursula Rothlisberger
Pushing the frontiers of first-principles based computer simulations of chemical and biological systems.
Chimia 2011;65(9):667-71.
2011: Basile F E Curchod; Andrey Laktionov; Marilisa Neri; Thomas J Penfold; Ivano Tavernelli; Stefano Vanni; Pablo Campomanes; Ursula Rothlisberger
Mixed quantum mechanical/molecular mechanical (QM/MM) simulations of adiabatic and nonadiabatic ultrafast phenomena.
Chimia 2011;65(5):330-3.
2010: Barnali Dutta; Basile F E Curchod; Pablo Campomanes; Euro Solari; Rosario Scopelliti; Ursula Rothlisberger; Kay Severin
Reactions of alkynes with [RuCl(cyclopentadienyl)] complexes: the important first steps.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(28):8400-9.
2010: Violeta Yeguas; Pablo Campomanes; Ramón López; Natalia Díaz; Dimas Suárez
Understanding regioselective cleavage in peptide hydrolysis by a palladium(II) aqua complex: a theoretical point of view.
The journal of physical chemistry. B 2010;114(25):8525-35.
2010: Violeta Yeguas; Pablo Campomanes; Ramón López
Reactivity of a rhenium hydroxo-carbonyl complex toward carbon disulfide: insights from theory.
Dalton transactions (Cambridge, England : 2003) 2010;39(3):874-82.
2009: Pablo Campomanes; Josefa Flórez; Iván Pérez-Sánchez; Marcos G Suero; Tomás L Sordo; M Isabel Menéndez
On the mechanism of cyclization of 5-hexenylchromate intermediates in the reactions of Fischer carbene complexes with a lithium enolate and allylmagnesium bromide.
The Journal of organic chemistry 2009;74(18):7059-66.
2008: Violeta Yeguas; Natalia Díaz; Pablo Campomanes; Ramón López
Ring opening at N1-C2 bond of azetidin-2-ones by a molybdenum hydroxo-carbonyl complex: evidence from a computational study.
Dalton transactions (Cambridge, England : 2003) 2008;(45):6427-34.
2007: Pablo Campomanes; M Isabel Menéndez; Gloria Inés Cárdenas-Jirón; Tomás L Sordo
Molecular magnetic properties of heteroporphyrins: a theoretical analysis.
Physical chemistry chemical physics : PCCP 2007;9(42):5644-8.
2007: José Barluenga; Lucía Alvarez-Rodrigo; Félix Rodríguez; Francisco J Fañanás; Tomás L Sordo; Pablo Campomanes
Synthesis of cyclohexanol derivatives by zirconocene-mediated ring-contraction reactions of seven-membered cyclic enol ethers.
Angewandte Chemie (International ed. in English) 2007;46(15):2607-9.
2006: Pablo Campomanes; M Isabel Menéndez; Tomás L Sordo
A theoretical proposal for the synthesis of carbapenems from 4-(2-propynyl)azetidinones promoted by [W(CO)5] as an alternative to the Ag+-assisted process.
Chemistry (Weinheim an der Bergstrasse, Germany) 2006;12(30):7929-34.
2005: Pablo Campomanes; M Isabel Menéndez; Tomás L Sordo
Mechanism of cycloaddition reactions between ketene and N-silyl-, N-germyl-, and N-stannylimines: a theoretical investigation.
The journal of physical chemistry. A 2005;109(48):11022-6.
2005: José Barluenga; Alejandro Dieguez-Vazquez; Félix Rodríguez; Francisco J Fañanás; Tomás L Sordo; Pablo Campomanes
[W(CO)5]-catalyzed endo- or exo-cycloisomerization reactions of 1,1-disubstituted 4-pentyn-1-ols: experimental and theoretical studies.
Chemistry (Weinheim an der Bergstrasse, Germany) 2005;11(19):5735-41.
2005: Pablo Campomanes; M Isabel Menéndez; Gloria I Cárdenas-Jirón; Tomás L Sordo
Synthesis of beta-lactams by Ag+-induced ring expansion of 1-hydroxycyclopropylamines: a theoretical analysis.
The journal of physical chemistry. A 2005;109(34):7822-31.
2005: Pablo Campomanes; M Isabel Menéndez; Ramón López; Tomás L Sordo
Stereodynamics of bond rotation in tertiary 1-naphthoic acid amides: a computational study.
Journal of computational chemistry 2005;26(4):365-73.
2005: Pablo Campomanes; M Isabel Menéndez; Ramón López; Tomás L Sordo
A theoretical analysis of the coordination modes of CuII with penicillins: activation of the beta-lactam C-N bond.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(2):344-51.
2005: Tomás L Sordo; Pablo Campomanes; Alejandro Dieguez-Vazquez; Félix Rodríguez; Francisco J Fañanás
Solvent-assisted new reaction pathways for the (THF)W(CO)5-promoted endo- and exo-cycloisomerization of 4-pentyn-1-ol: a theoretical investigation.
Journal of the American Chemical Society 2005;127(3):944-52.
2003: Pablo Campomanes; M Isabel Menéndez; Tomás L Sordo
Theoretical study of the mechanism of the formation of 3-unsubstituted 4,4-disubstituted beta-lactams by silver-induced ring expansion of alkoxycyclopropylamines: a new synthetic route to 4-alkoxycarbonyl-4-alkyl-2-azetidinones.
The Journal of organic chemistry 2003;68(17):6685-9.
2003: Eva Hevia; Julio Pérez; Víctor Riera; Daniel Miguel; Pablo Campomanes; M Isabel Menéndez; Tomás L Sordo; Santiago García-Granda
Synthesis of beta-lactams from a N-rhenaimine: effect of the transition metal on the energetic profile of the Staudinger reaction.
Journal of the American Chemical Society 2003;125(13):3706-7.