Sfoglia per Autore
HMGB1-carbenoxolone interactions: Dynamics insights from combined nuclear magnetic resonance and molecular dynamics
2011 L. Mollica, G. Morra, G. Colombo, G. Musco
Pilotin-secretin recognition in the type II secretion system of Klebsiella oxytoca
2011 T. Tosi, N.N. Nickerson, L. Mollica, M.R. Jensen, M. Blackledge, B. Baron, P. England, A.P. Pugsley, A. Dessen
Towards a robust description of intrinsic protein disorder using nuclear magnetic resonance spectroscopy
2012 R. Schneider, J.-. Huang, M. Yao, G. Communie, V. Ozenne, L. Mollica, L. Salmon, M. Ringkjobing Jensen, M. Blackledge
AIRE-PHD fingers are structural hubs to maintain the integrity of chromatin-associated interactome
2012 M. Gaetani, V. Matafora, M. Saare, D. Spiliotopoulos, L. Mollica, G. Quilici, F. Chignola, M. Valeria, C. Zucchelli, P. Peterson, A. Bachi, G. Musco
Multi-timescale conformational dynamics of the SH3 domain of CD2-associated protein using NMR spectroscopy and accelerated molecular dynamics
2012 L. Salmon, L. Pierce, A. Grimm, J. Ortega roldan, L. Mollica, M.R. Jensen, N. Van nuland, P.R.L. Markwick, J.A. Mccammon, M. Blackledge
Atomic-resolution structural dynamics in crystalline proteins from NMR and molecular simulation
2012 L. Mollica, M. Baias, J.R. Lewandowski, B.J. Wylie, L.J. Sperling, C.M. Rienstra, L. Emsley, M. Blackledge
Mapping protein conformational energy landscapes using NMR and molecular simulation
2013 P. Guerry, L. Mollica, M. Blackledge
Mapping the native conformational ensemble of proteins from a combination of simulations and experiments: New insight into the src-SH3 domain
2013 F. Pietrucci, L. Mollica, M. Blackledge
Mapping the population of protein conformational energy sub-states from NMR dipolar couplings
2013 P. Guerry, L. Salmon, L. Mollica, J.-. Ortega Roldan, P. Markwick, N.A.J. Van Nuland, J.A. Mccammon, M. Blackledge
Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations
2015 L. Mollica, S. Decherchi, S.R. Zia, R. Gaspari, A. Cavalli, W. Rocchia
Influence of charged intramolecular hydrogen bonds in weak polyelectrolytes: A Monte Carlo study of flexible and extendible polymeric chains in solution and near charged spheres
2015 M. Mella, L. Mollica, L. Izzo
Unveiling the atomic-level determinants of acylase-ligand complexes: an experimental and computational study
2015 L. Mollica, G. Conti, L. Pollegioni, A. Cavalli, E. Rosini
Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times
2016 L. Mollica, I. Theret, M. Antoine, F. Perron-Sierra, Y. Charton, J.-. Fourquez, M. Wierzbicki, J.A. Boutin, G. Ferry, S. Decherchi, G. Bottegoni, P. Ducrot, A. Cavalli
Binding mechanisms of intrinsically disordered proteins : theory, simulation, and experiment
2016 L. Mollica, L.M. Bessa, X. Hanoulle, M.R. Jensen, M. Blackledge, R. Schneider
Structural and Kinetic Characterization of the Intrinsically Disordered Protein SeV NTAIL through Enhanced Sampling Simulations
2017 M. Bernetti, M. Masetti, F. Pietrucci, M. Blackledge, M.R. Jensen, M. Recanatini, L. Mollica, A. Cavalli
Protein-ligand (un)binding kinetics as a new paradigm for drug discovery at the crossroad between experiments and modelling
2017 M. Bernetti, A. Cavalli, L. Mollica
Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds
2018 T. Prosdocimi, L. Mollica, S. Donini, M.S. Semrau, A.P. Lucarelli, E. Aiolfi, A. Cavalli, P. Storici, S. Alfei, C. Brullo, O. Bruno, E. Parisini
Copper reduction and dioxygen activation in Cu-amyloid beta peptide complexes: insight from molecular modelling
2018 F. Arrigoni, T. Prosdocimi, L. Mollica, L. De Gioia, G. Zampella, L. Bertini
Binding Residence Time through Scaled Molecular Dynamics : A Prospective Application to hDAAO Inhibitors
2018 M. Bernetti, E. Rosini, L. Mollica, M. Masetti, L. Pollegioni, M. Recanatini, A. Cavalli
Monte Carlo study of the effects of macroion charge distribution on the ionization and adsorption of weak polyelectrolytes and concurrent counterion release
2020 M. Mella, A. Tagliabue, L. Mollica, L. Izzo
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