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Michele Cascella
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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
1952005
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
1652006
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
1492006
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
1012013
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
1002014
Ab initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water
V Garbuio, M Cascella, L Reining, R Del Sole, O Pulci
Physical review letters 97 (13), 137402, 2006
972006
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
902005
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
672020
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
672014
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
562004
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
552010
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
532008
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
522017
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
522012
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
522004
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
422012
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
412007
Optical Spectra of Cu (II)− Azurin by Hybrid TDDFT-Molecular Dynamics Simulations
M Cascella, MA Cuendet, I Tavernelli, U Rothlisberger
The Journal of Physical Chemistry B 111 (34), 10248-10252, 2007
402007
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
362017
Excited state properties of liquid water
V Garbuio, M Cascella, O Pulci
Journal of Physics: Condensed Matter 21 (3), 033101, 2008
352008
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Articles 1–20