MANCINI, GIORDANO
MANCINI, GIORDANO
4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution
2021-01-01 Potenti, S.; Spada, L.; Fuse', M.; Mancini, G.; Gualandi, A.; Leonardi, C.; Cozzi, P. G.; Puzzarini, C.; Barone, V.
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
2016-01-01 Olszówka, Marta; Russo, Rosario; Mancini, Giordano; Cappelli, Chiara
A Coupled Molecular Dynamics and XANES Data Analysis Investigation of Aqueous Cadmium(II)
2008-01-01 D'Angelo, P; Migliorati, V; Mancini, Giordano; Chillemi, G.
A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution
2010-01-01 Zazza, C; Mancini, Giordano; Amadei, A; Sanna, N; Aschi, M.
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies
2016-01-01 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Barone, Vincenzo
An amber compatible molecular mechanics force field for the anticancer drug topotecan
2009-01-01 Chillemi, G; Coletta, A; Mancini, Giordano; Sanna, N; Desideri, A.
An X-ray diffraction and X-ray absorption spectroscopy joint study of neuroglobin
2010-01-01 Arcovito, A; Moschetti, T; D'Angelo, P; Mancini, Giordano; Vallone, B; Brunori, M; DELLA LONGA, S.
Analysis of L-DOPA and droxidopa binding to human β2-adrenergic receptor
2021-01-01 Biswas, A. D.; Catte, A.; Mancini, G.; Barone, V.
Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches
2019-01-01 Del Galdo, S.; Chandramouli, B.; Mancini, G.; Barone, V.
Association between single nucleotide polymorphisms (SNPs) and milk production traits in Italian Brown cattle
2013-01-01 Mancini, Giordano; Nicolazzi, E. L.; Valentini, A.; Chillemi, G.; Ajmone Marsan, P.; Santus, E.; Pariset, L.
Binding of an Indenoisoquinoline to the topoisomerase-DNA complex induces reduction of linker mobility and strengthening of protein-DNA interaction
2012-01-01 Mancini, Giordano; D'Annessa, Ilda; Coletta, Andrea; Chillemi, Giovanni; Pommier, Yves; Cushman, Mark; Desideri, Alessandro
Boundary condition effects on the dynamic and electric properties of hydration layers
2015-01-01 Chandramouli, Balasubramanian; Zazza, Costantino; Mancini, Giordano; Brancato, Giuseppe
Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism
2015-01-01 Chandramouli, Balasubramanian; DI MAIO, Danilo; Mancini, Giordano; Barone, Vincenzo; Brancato, Giuseppe
Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences
2012-01-01 Chillemi, Giovanni; De Santis, Serena; Falconi, Mattia; Mancini, Giordano; Migliorati, Valentina; Battistoni, Andrea; Pacello, Francesca; Desideri, Alessandro; D'Angelo, Paola
Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality
2020-01-01 Martino, M.; Salvadori, A.; Lazzari, F.; Paoloni, L.; Nandi, S.; Mancini, G.; Barone, V.; Rampino, S.
Cherry-picking functionally relevant substates from long md trajectories using a stratified sampling approach
2016-01-01 Chandramouli, B.; Mancini, G.
Combined X-ray absorption spectroscopy and Molecular Dynamics study of the Hg2+ aqua ion
2007-01-01 Mancini, Giordano; N., Sanna; Barone, Vincenzo; P., D'Angelo; G., Chillemi
Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies
2014-01-01 Mancini, Giordano; Brancato, Giuseppe; Barone, Vincenzo
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics
2020-01-01 Mancini, G.; Del Galdo, S.; Chandramouli, B.; Pagliai, M.; Barone, V.
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations
2017-01-01 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo