Giordano Mancini

发表

Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy

V. Barone, G. Mancini, Marco Fusè, 2023, Journal of chemical theory and computation.

Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model

V. Barone, G. Mancini, Balasubramanian Chandramouli, 2015 .

Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations.

V. Barone, Gianluca Del Frate, G. Mancini, 2017, Physical chemistry chemical physics : PCCP.

Fine-tuning of atomic point charges: Classical simulations of pyridine in different environments

Gianluca Del Frate, V. Barone, M. Pagliai, 2017 .

Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory

V. Barone, G. Mancini, N. Sanna, 2012 .

Binding of an Indenoisoquinoline to the Topoisomerase-DNA Complex Induces Reduction of Linker Mobility and Strengthening of Protein-DNA Interaction

Y. Pommier, G. Chillemi, A. Desideri, 2012, PloS one.

An amber compatible molecular mechanics force field for the anticancer drug topotecan

G. Chillemi, A. Desideri, G. Mancini, 2010 .

Structural and Dynamical Effects Induced by the Anticancer Drug Topotecan on the Human Topoisomerase I – DNA Complex

G. Chillemi, A. Desideri, G. Mancini, 2010, PloS one.

Fe-heme structure in Cu, Zn superoxide dismutase from Haemophilus ducreyi by X-ray absorption spectroscopy.

J. Hazemann, O. Proux, A. Desideri, 2010, Archives of biochemistry and biophysics.

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models.

V. Barone, G. Mancini, Sara del Galdo, 2019, Physical chemistry chemical physics : PCCP.

Tailor‐made computational protocols for precise characterization of small biological building blocks using QM and MM approaches

V. Barone, G. Mancini, Sara del Galdo, 2018, Biopolymers.

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

V. Barone, D. Presti, G. Mancini, 2016, Physical chemistry chemical physics : PCCP.

Force Field Parametrization of Metal Ions from Statistical Learning Techniques

V. Barone, W. Rocchia, F. Fracchia, 2017, Journal of chemical theory and computation.

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

V. Barone, I. Carnimeo, M. Pagliai, 2016, J. Comput. Chem..

F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations

G. Mancini, C. Zazza, Giordano Mancini, 2015, PloS one.

Association between single nucleotide polymorphisms (SNPs) and milk production traits in Italian Brown cattle

Enrico Santus, G. Chillemi, L. Pariset, 2013 .

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm.

Giordano Mancini, Balasubramanian Chandramouli, Federico Lazzari, 2020, The Journal of chemical physics.

Graphical Interfaces and Virtual Reality for Molecular Sciences

Vincenzo Barone, Giordano Mancini, Daniele Licari, 2013 .

Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality

Vincenzo Barone, Giordano Mancini, Sergio Rampino, 2018, J. Comput. Chem..

UV-vis spectra of the anticancer camptothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study.

V. Barone, G. Chillemi, A. Desideri, 2009, The journal of physical chemistry. B.

Quantitative analysis of deconvolved X-ray absorption near-edge structure spectra: a tool to push the limits of the X-ray absorption spectroscopy technique.

G. Mancini, S. Della Longa, I. Persson, 2014, Inorganic chemistry.

Hydration properties of the Zn2+ ion in water at high pressure.

G. Mancini, A. Di Cicco, A. Zitolo, 2013, Inorganic chemistry.

Systematic Study on the Absorption Features of Interstellar Ices in the Presence of Impurities

N. Mason, G. Mancini, P. Gorai, 2020, ACS Earth and Space Chemistry.

On the coordination of Zn2+ ion in Tf2N- based ionic liquids: structural and dynamic properties depending on the nature of the organic cation.

G. Mancini, G. Aquilanti, A. Lapi, 2018, Physical chemistry chemical physics : PCCP.

A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution

G. Mancini, C. Cappelli, Rosario Russo, 2016, Theoretical Chemistry Accounts.

Synergistic effects of habitat fragmentation and hunting on the extinction risk of neotropical primates

L. Santini, C. Rondinini, G. Mancini, 2023, Biodiversity and Conservation.

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

V. Barone, M. Pagliai, Gianluca Del Frate, 2016, International journal of quantum chemistry.

Effect of the Zn2+ and Hg2+ ions on the structure of liquid water.

G. Chillemi, G. Mancini, A. Zitolo, 2011, The journal of physical chemistry. A.

Signatures of selection in five Italian cattle breeds detected by a 54K SNP panel

G. Chillemi, L. Pariset, G. Mancini, 2014, Molecular Biology Reports.

Identification of a Short Region on Chromosome 6 Affecting Direct Calving Ease in Piedmontese Cattle Breed

G. Chillemi, L. Pariset, G. Mancini, 2012, PloS one.

Prioritizing the reassessment of data‐deficient species on the IUCN Red List

B. Young, L. Santini, S. Butchart, 2023, Conservation biology : the journal of the Society for Conservation Biology.

Modelling the probability of meeting IUCN Red List criteria to support reassessments

L. Santini, S. Butchart, H. Akçakaya, 2023, bioRxiv.

L-DOPA and Droxidopa: From Force Field Development to Molecular Docking into Human β2-Adrenergic Receptor

V. Barone, G. Mancini, A. Catte, 2022, Life.

Deciphering Copper Coordination in the Mammalian Prion Protein Amyloidogenic Domain.

G. Legname, G. Mancini, M. Brennich, 2020, Biophysical journal.

Deciphering copper coordination in the animal prion protein amyloidogenic domain

G. Legname, G. Mancini, M. Brennich, 2018 .

Relative extended haplotype homozygosity signals across breeds reveal dairy and beef specific signatures of selection

A. Stella, G. Mancini, P. Ajmone-Marsan, 2015, Genetics Selection Evolution.

Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics

V. Barone, M. Pagliai, G. Mancini, 2020, Journal of chemical theory and computation.

4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution

V. Barone, G. Mancini, C. Puzzarini, 2021, ACS omega.

Ion hydration in high-density water

G. Chillemi, G. Mancini, A. Zitolo, 2009 .