Coarse-grained model of proteins incorporating atomistic detail of the active site M Neri, C Anselmi, M Cascella, A Maritan, P Carloni Physical review letters 95 (21), 218102, 2005 | 207 | 2005 |
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa M Cascella, A Magistrato, I Tavernelli, P Carloni, U Rothlisberger Proceedings of the National Academy of Sciences 103 (52), 19641-19646, 2006 | 180 | 2006 |
Microsolvation effects on the excited-state dynamics of protonated tryptophan SR Mercier, OV Boyarkin, A Kamariotis, M Guglielmi, I Tavernelli, ... Journal of the American Chemical Society 128 (51), 16938-16943, 2006 | 159 | 2006 |
The Grignard reaction–unraveling a chemical puzzle RM Peltzer, J Gauss, O Eisenstein, M Cascella Journal of the American Chemical Society 142 (6), 2984-2994, 2020 | 149 | 2020 |
Subtle differences in virus composition affect disinfection kinetics and mechanisms T Sigstam, G Gannon, M Cascella, BM Pecson, KR Wigginton, T Kohn Applied and environmental microbiology 79 (11), 3455-3467, 2013 | 123 | 2013 |
Human infrared vision is triggered by two-photon chromophore isomerization G Palczewska, P Vinberg, Frans, Stremplewski, MP Bircher, D Salom, ... Proceedings of the National Academy of Sciences of the USA 111, E5445-E5454, 2014 | 121 | 2014 |
Ab Initio Calculation of Optical Spectra of Liquids: Many-Body Effects <?format ?>in the Electronic Excitations of Water V Garbuio, M Cascella, L Reining, RD Sole, O Pulci Physical review letters 97 (13), 137402, 2006 | 103 | 2006 |
How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran RM Peltzer, O Eisenstein, A Nova, M Cascella The Journal of Physical Chemistry B 121 (16), 4226-4237, 2017 | 95 | 2017 |
Evolutionarily conserved functional mechanics across pepsin-like and retroviral aspartic proteases M Cascella, C Micheletti, U Rothlisberger, P Carloni Journal of the American Chemical Society 127 (11), 3734-3742, 2005 | 90 | 2005 |
A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells A Amacher, C Yi, J Yang, MP Bircher, Y Fu, M Cascella, M Grätzel, ... Chemical communications 50 (49), 6540-6542, 2014 | 73 | 2014 |
Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions S Franco-Ulloa, G Tatulli, SL Bore, M Moglianetti, PP Pompa, M Cascella, ... Nature Communications 11, 5422, 2020 | 70 | 2020 |
Supramolecular packing drives morphological transitions of charged surfactant micelles K Schäfer, HB Kolli, M Killingmoe Christensen, SL Bore, G Diezemann, ... Angewandte Chemie 132 (42), 18750-18757, 2020 | 70 | 2020 |
A nonradial coarse-grained potential for proteins produces naturally stable secondary structure elements D Alemani, F Collu, M Cascella, M Dal Peraro Journal of chemical theory and computation 6 (1), 315-324, 2010 | 62 | 2010 |
Formamide hydrolysis investigated by multiple-steering ab initio molecular dynamics M Cascella, S Raugei, P Carloni The Journal of Physical Chemistry B 108 (1), 369-375, 2004 | 59 | 2004 |
Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations F Collu, AV Vargiu, J Dreier, M Cascella, P Ruggerone Journal of the American Chemical Society 134 (46), 19146-19158, 2012 | 58 | 2012 |
Biomembrane solubilization mechanism by Triton X-100: a computational study of the three stage model A Pizzirusso, A De Nicola, GJA Sevink, A Correa, M Cascella, ... Physical Chemistry Chemical Physics 19 (44), 29780-29794, 2017 | 57 | 2017 |
The conformational flexibility of the carboxy terminal residues 105− 114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor F El-Turk, M Cascella, H Ouertatani-Sakouhi, RL Narayanan, L Leng, ... Biochemistry 47 (40), 10740-10756, 2008 | 56 | 2008 |
Dynamics and energetics of water permeation through the aquaporin channel P Vidossich, M Cascella, P Carloni Proteins: Structure, Function, and Bioinformatics 55 (4), 924-931, 2004 | 54 | 2004 |
Formation of Boronate Ester Polymers with Efficient Intrastrand Charge‐Transfer Transitions by Three‐Component Reactions N Christinat, E Croisier, R Scopelliti, M Cascella, U Röthlisberger, ... European Journal of Inorganic Chemistry 2007 (33), 5177-5181, 2007 | 53 | 2007 |
UV Radiation Induces Genome‐Mediated, Site‐Specific Cleavage in Viral Proteins KR Wigginton, L Menin, T Sigstam, G Gannon, M Cascella, HB Hamidane, ... ChemBioChem 13 (6), 837-845, 2012 | 51 | 2012 |