G. Mancini

发表

Force Field Parametrization of Metal Ions from Statistical Learning Techniques

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

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.

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.

Chemical promenades: Exploring potential‐energy surfaces with immersive virtual reality

Vincenzo Barone, Giordano Mancini, Sergio Rampino, 2020, J. Comput. Chem..

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.

Combining the Fluctuating Charge Method, Non-Periodic Boundary Conditions and Meta-Dynamics: Aqua Ions as case studies.

V. Barone, G. Mancini, G. Brancato, 2014, Journal of chemical theory and computation.

New atomistic model of pyrrole with improved liquid state properties and structure

V. Barone, M. Pagliai, G. Mancini, 2018 .

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

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

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.

An X-ray diffraction and X-ray absorption spectroscopy joint study of neuroglobin.

Giordano Mancini, Paola D'Angelo, Stefano Della Longa, 2008, Archives of biochemistry and biophysics.

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.

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

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

Evidence of the crucial role of the linker domain on the catalytic activity of human topoisomerase I by experimental and simulative characterization of the Lys681Ala mutant

G. Chillemi, A. Desideri, L. Tentori, 2009, Nucleic acids research.

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.

Boundary condition effects on the dynamic and electric properties of hydration layers.

G. Mancini, Balasubramanian Chandramouli, G. Brancato, 2015, The journal of physical chemistry. A.

Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion.

V. Barone, G. Chillemi, G. Mancini, 2007, Journal of the American Chemical Society.

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.

Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions.

V. Barone, G. Chillemi, G. Mancini, 2008, The Journal of chemical physics.

Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear Structure.

G. Mancini, I. Persson, Daniele Veclani, 2020, Inorganic chemistry.

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

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

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

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

Deciphering Copper Coordination in the Mammalian Prion Protein Amyloidogenic Domain.

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

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.

X-Ray absorption spectroscopy investigation of 1-alkyl-3-methylimidazolium bromide salts.

J. Hazemann, R. Caminiti, G. Mancini, 2011, The Journal of chemical physics.

Single crystal structure determination of cetylpyridiniumammonium bromide and Rietveld structure determination of cetylquinuclidinium bromide

R. Caminiti, G. Mancini, P. Ballirano, 1998 .

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

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

Mechanistic insights into metal ions transit through threefold ferritin channel.

V. Barone, G. Mancini, Sara del Galdo, 2019, Biochimica et biophysica acta. General subjects.

Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV–Vis Spectrum of TEMPO Radical in Different Solvents

V. Barone, G. Mancini, Marco Fusè, 2022, Journal of chemical theory and computation.

Introducing an artificial photo-switch into a biological pore: A model study of an engineered α-hemolysin.

G. Mancini, Balasubramanian Chandramouli, G. Brancato, 2016, Biochimica et biophysica acta.

Ion hydration in high-density water

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

Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study.

V. Barone, G. Chillemi, G. Mancini, 2008, The journal of physical chemistry. B.

Oxygen adsorption on beta-cristobalite polymorph: ab initio modeling and semiclassical time-dependent dynamics.

V. Barone, G. Mancini, N. Sanna, 2009, The journal of physical chemistry. A.

X-ray absorption investigation of a unique protein domain able to bind both copper(I) and copper(II) at adjacent sites of the N-terminus of Haemophilus ducreyi Cu,Zn superoxide dismutase.

J. Hazemann, O. Proux, A. Desideri, 2005, Biochemistry.

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

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

XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution.

G. Mancini, I. Persson, P. D’Angelo, 2016, The journal of physical chemistry. B.

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.

Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies.

Vincenzo Barone, Giordano Mancini, Marco Pagliai, 2016, Physical chemistry chemical physics : PCCP.

Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study.

G. Mancini, C. Sadun, M. Campetella, 2009, Physical chemistry chemical physics : PCCP.

Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy.

V. Barone, G. Mancini, C. Puzzarini, 2021, Physical chemistry chemical physics : PCCP.

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

Vincenzo Barone, Giordano Mancini, Andrea Amadei, 2018, J. Comput. Chem..

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code.

Vincenzo Barone, Oliver Carrillo-Parramon, Sara del Galdo, 2017, Journal of chemical theory and computation.

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.

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.

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

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

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

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

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.

Genome assembly and transcriptome resource for river buffalo, Bubalus bubalis (2n = 50)

K. Pruitt, C. Lawley, F. Ferrè, 2017, GigaScience.

Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution

V. Barone, I. Carnimeo, M. Pagliai, 2022, ACS omega.

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.

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.

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.

Moka: Designing a Simple Scene Graph Library for Cluster-Based Virtual Reality Systems

Vincenzo Barone, Giordano Mancini, Andrea Brogni, 2014, AVR.

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

Vincenzo Barone, Giordano Mancini, Giovanni Chillemi, 2009, The journal of physical chemistry. B.

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.

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.

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

Vincenzo Barone, Giordano Mancini, Marco Pagliai, 2016, J. Comput. Chem..

The non-octarepeat copper binding site of the prion protein is a key regulator of prion conversion

A. Arcovito, G. Legname, G. Mancini, 2015, Scientific Reports.

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.

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

F. Lipparini, V. Barone, G. Mancini, 2022, Journal of chemical theory and computation.

Fast exploration of Potential Energy Surfaces with a joint venture of Quantum Chemistry, Evolutionary Algorithms and Unsupervised Learning

V. Barone, G. Mancini, Marco Fusè, 2022, Digital Discovery.

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.

V. Barone, G. Mancini, Balasubramanian Chandramouli, 2019, Journal of chemical theory and computation.

Molecular Perception for Visualization and Computation: The Proxima Library

Vincenzo Barone, Giordano Mancini, Andrea Salvadori, 2020, J. Chem. Inf. Model..

Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism

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

Towards the SMART workflow system for computational spectroscopy.

Vincenzo Barone, Giordano Mancini, Marco Mendolicchio, 2018, Physical chemistry chemical physics : PCCP.

The electronic circular dichroism of nicotine in aqueous solution: a test case for continuum and mixed explicit-continuum solvation approaches.

Giordano Mancini, Ivan Carnimeo, Chiara Cappelli, 2015, The journal of physical chemistry. A.

Effects of the pathological Q212P mutation on human prion protein non-octarepeat copper-binding site.

G. Chillemi, A. Arcovito, G. Legname, 2012, Biochemistry.

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

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

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

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

In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution

V. Barone, G. Mancini, G. Brancato, 2013 .

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

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

Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments.

G. Mancini, N. Sanna, M. Aschi, 2011, Physical chemistry chemical physics : PCCP.

A fast redox-induced switching mechanism in a conformationally controllable molecular thread in solution.

A. Amadei, G. Mancini, N. Sanna, 2010, Physical chemistry chemical physics : PCCP.

Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control

G. Mancini, N. Sanna, M. Aschi, 2009 .

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

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

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

S. De Santis, G. Chillemi, A. Desideri, 2012, Journal of biomolecular structure & dynamics.

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.

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..

Computational evidence for a variable first shell coordination of the cadmium(II) ion in aqueous solution.

V. Barone, G. Chillemi, G. Mancini, 2005, The journal of physical chemistry. B.

Study of cetyltrialkylammonium bromide and tribromide salts in the solid phase

R. Caminiti, G. Mancini, M. Carbone, 1997 .

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

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

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.

Bringing Machine-Learning Enhanced Quantum Chemistry and Microwave Spectroscopy to Conformational Landscape Exploration: the Paradigmatic Case of 4-Fluoro-Threonine.

V. Barone, G. Mancini, J. Alonso, 2023, Chemistry.

Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine.

V. Barone, G. Mancini, C. Puzzarini, 2022, The Journal of chemical physics.

Virtual reality tools for advanced modeling

Vincenzo Barone, Giordano Mancini, Sergio Rampino, 2019, 15th International Conference on Concentrator Photovoltaic Systems (CPV-15).

Solvent effects on the valence UV-vis absorption spectra of topotecan anticancer drug in aqueous solution at room temperature: a nanoseconds time-scale TD-DFT/MD computational study.

G. Chillemi, A. Desideri, G. Mancini, 2010, The journal of physical chemistry. B.

Integrating population genomics and genomic selection

Enrico Santus, G. Mancini, F. Filippini, 2010 .

Deciphering copper coordination in the animal prion protein amyloidogenic domain

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

Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments.

G. Mancini, N. Sanna, M. Aschi, 2011, Physical chemistry chemical physics : PCCP.

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..