| 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 | 250 | 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 | 83 | 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 | 71 | 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 | 58 | 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 | 48 | 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 | 45 | 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 | 43 | 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 | 35 | 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 | 35 | 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 | 34 | 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 | 34 | 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 | 30 | 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 | 28 | 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 | 24 | 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 | 23 | 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 | 20 | 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 | 19 | 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 | 18 | 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 | 18 | 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 | 18 | 2011 |
