Pablo Campomanes
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Ligand substitutions between ruthenium–cymene compounds can control protein versus DNA targeting and anticancer activity
Z Adhireksan, GE Davey, P Campomanes, M Groessl, CM Clavel, H Yu, ...
Nature communications 5 (1), 1-13, 2014
Rhodopsin absorption from first principles: Bypassing common pitfalls
O Valsson, P Campomanes, I Tavernelli, U Rothlisberger, C Filippi
Journal of chemical theory and computation 9 (5), 2441-2454, 2013
Studies of glutathione transferase P1‐1 bound to a platinum (IV)‐based anticancer compound reveal the molecular basis of its activation
LJ Parker, LC Italiano, CJ Morton, NC Hancock, DB Ascher, JB Aitken, ...
Chemistry–a European journal 17 (28), 7806-7816, 2011
The molecular mechanism of the catalase-like activity in horseradish peroxidase
P Campomanes, U Rothlisberger, M Alfonso-Prieto, C Rovira
Journal of the American Chemical Society 137 (34), 11170-11178, 2015
[W(CO)5]‐Catalyzed endo‐ or exo‐Cycloisomerization Reactions of 1,1‐Disubstituted 4‐Pentyn‐1‐ols: Experimental and Theoretical Studies
J Barluenga, A Diéguez, F Rodríguez, FJ Fañanás, T Sordo, ...
Chemistry–A European Journal 11 (19), 5735-5741, 2005
Reactions of alkynes with [RuCl (cyclopentadienyl)] complexes: the important first steps
B Dutta, B FE Curchod, P Campomanes, E Solari, R Scopelliti, ...
Chemistry–A European Journal 16 (28), 8400-8409, 2010
Origin of the spectral shifts among the early intermediates of the rhodopsin photocycle
P Campomanes, M Neri, BAC Horta, UF Röhrig, S Vanni, I Tavernelli, ...
Journal of the American Chemical Society 136 (10), 3842-3851, 2014
Keys to lipid selection in fatty acid amide hydrolase catalysis: structural flexibility, gating residues and multiple binding pockets
G Palermo, I Bauer, P Campomanes, A Cavalli, A Armirotti, S Girotto, ...
PLoS computational biology 11 (6), e1004231, 2015
Synthesis of β-Lactams from a N-Rhenaimine:  Effect of the Transition Metal on the Energetic Profile of the Staudinger Reaction
E Hevia, J Pérez, V Riera, D Miguel, P Campomanes, MI Menéndez, ...
Journal of the American Chemical Society 125 (13), 3706-3707, 2003
Ion binding and internal hydration in the multidrug resistance secondary active transporter NorM investigated by molecular dynamics simulations
S Vanni, P Campomanes, M Marcia, U Rothlisberger
Biochemistry 51 (6), 1281-1287, 2012
Solvent-Assisted New Reaction Pathways for the (THF)W(CO)5-Promoted endo- and exo-Cycloisomerization of 4-Pentyn-1-ol:  A Theoretical Investigation
T Sordo, P Campomanes, A Diéguez, F Rodríguez, FJ Fañanás
Journal of the American Chemical Society 127 (3), 944-952, 2005
Anandamide hydrolysis in FAAH reveals a dual strategy for efficient enzyme-assisted amide bond cleavage via nitrogen inversion
G Palermo, P Campomanes, A Cavalli, U Rothlisberger, M De Vivo
The Journal of Physical Chemistry B 119 (3), 789-801, 2015
Theoretical studies on the ring opening of β-lactams: Processes in solution and in enzymatic media
R Lopez, MI Menendez, N Diaz, D Suarez, P Campomanes, D Ardura, ...
Current Organic Chemistry 10 (7), 805-821, 2006
Wagging the tail: Essential role of substrate flexibility in FAAH catalysis
G Palermo, P Campomanes, M Neri, D Piomelli, A Cavalli, ...
Journal of chemical theory and computation 9 (2), 1202-1213, 2013
The iterative solution of the contracted Schrödinger equation: a new quantum chemical method
C Valdemoro, LM Tel, E Pérez-Romero, A Torre
Journal of Molecular Structure: THEOCHEM 537 (1-3), 1-8, 2001
Generalized QM/MM force matching approach applied to the 11-cis protonated Schiff base chromophore of rhodopsin
M Doemer, P Maurer, P Campomanes, I Tavernelli, U Rothlisberger
Journal of chemical theory and computation 10 (1), 412-422, 2014
Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis
A Arenillas, B Arias, F Rubiera, JJ Pis, R López, P Campomanes, ...
Theoretical Chemistry Accounts 127 (1), 95-108, 2010
Structural determinants for the binding of morphinan agonists to the μ-opioid receptor
X Cong, P Campomanes, A Kless, I Schapitz, M Wagener, T Koch, ...
PloS one 10 (8), e0135998, 2015
Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM …
P Campomanes, WF Kellett, LM Easthon, A Ozarowski, KN Allen, ...
Journal of the American Chemical Society 136 (6), 2313-2323, 2014
Pushing the frontiers of first-principles based computer simulations of chemical and biological systems
E Brunk, N Ashari, P Athri, P Campomanes, FF de Carvalho, ...
CHIMIA International Journal for Chemistry 65 (9), 667-671, 2011
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