Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 2019
419 2019 Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
226 2019 Glucose in aqueous solution by first principles molecular dynamics C Molteni, M Parrinello
Journal of the American Chemical Society 120 (9), 2168-2171, 1998
190 1998 Structural properties of green tea catechins D Botten, G Fugallo, F Fraternali, C Molteni
The Journal of Physical Chemistry B 119 (40), 12860-12867, 2015
130 2015 Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening Y Ma, M Rohlfing, C Molteni
Physical Review B 80 (24), 241405, 2009
116 2009 Modeling the excited states of biological chromophores within many-body green’s function theory Y Ma, M Rohlfing, C Molteni
Journal of Chemical Theory and Computation 6 (1), 257-265, 2010
113 2010 Sliding mechanisms in aluminum grain boundaries C Molteni, N Marzari, MC Payne, V Heine
Physical review letters 79 (5), 869, 1997
92 1997 First principles simulation of grain boundary sliding C Molteni, GP Francis, MC Payne, V Heine
Physical review letters 76 (8), 1284, 1996
75 1996 An excited state density functional theory study of the rhodopsin chromophore C Molteni, I Frank, M Parrinello
Journal of the American Chemical Society 121 (51), 12177-12183, 1999
71 1999 Structural Relaxations in Electronically Excited Poly (p a r a-phenylene) E Artacho, M Rohlfing, M Côté, PD Haynes, RJ Needs, C Molteni
Physical review letters 93 (11), 116401, 2004
63 2004 GABA binding to an insect GABA receptor: a molecular dynamics and mutagenesis study JA Ashby, IV McGonigle, KL Price, N Cohen, F Comitani, DA Dougherty, ...
Biophysical Journal 103 (10), 2071-2081, 2012
59 2012 Ab Initio Molecular Dynamics with a Classical Pressure Reservoir: Simulation of Pressure-Induced Amorphization in a ClusterR Martoňák, C Molteni, M Parrinello
Physical Review Letters 84 (4), 682, 2000
58 2000 Trans−cis Switching Mechanisms in Proline Analogues and Their Relevance for the Gating of the 5-HT3 Receptor C Melis, G Bussi, SCR Lummis, C Molteni
The journal of physical chemistry B 113 (35), 12148-12153, 2009
57 2009 Structure and properties of amorphous gallium arsenide by tight-binding molecular dynamics C Molteni, L Colombo, L Miglio
Physical Review B 50 (7), 4371, 1994
57 1994 Mechanism of action of cyclophilin a explored by metadynamics simulations V Leone, G Lattanzi, C Molteni, P Carloni
Biophysical Journal 96 (3), 441a, 2009
55 2009 Boron nitride polymers: Building blocks for organic electronic devices M Côté, PD Haynes, C Molteni
Physical Review B 63 (12), 125207, 2001
49 2001 The free energy landscape of GABA binding to a pentameric ligand-gated ion channel and its disruption by mutations F Comitani, V Limongelli, C Molteni
Journal of chemical theory and computation 12 (7), 3398-3406, 2016
45 2016 Structural properties of liquid and amorphous GaAs by tight-binding molecular dynamics C Molteni, L Colombo, L Miglio
Europhysics Letters 24 (8), 659, 1993
41 1993 DeepIce: A deep neural network approach to identify ice and water molecules M Fulford, M Salvalaglio, C Molteni
Journal of Chemical Information and Modeling 59 (5), 2141-2149, 2019
37 2019 First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters C Molteni, R Martoňák, M Parrinello
The Journal of Chemical Physics 114 (12), 5358-5365, 2001
37 2001