Sfoglia per Autore
F429 Regulation of Tunnels in Cytochrome P450 2B4: A Top Down Study of Multiple Molecular Dynamics Simulations
2015 Mancini, Giordano; Zazza, Costantino
Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model
2015 Mancini, Giordano; Brancato, Giuseppe; Chandramouli, Balasubramanian; Barone, Vincenzo
Cherry-picking functionally relevant substates from long md trajectories using a stratified sampling approach
2016 Chandramouli, B.; Mancini, G.
Introducing an artificial photo-switch into a biological pore: A model study of an engineered α-hemolysin
2016 Chandramouli, Balasubramanian; Di Maio, Danilo; Mancini, Giordano; Brancato, Giuseppe
The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology
2016 Licari, Daniele; Mancini, Giordano; Brogni, Andrea; Salvadori, Andrea; Barone, Vincenzo
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data
2016 Salvadori, Andrea; DEL FRATE, Gianluca; Marco, Pagliai; Barone, Vincenzo; Mancini, Giordano
XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution
2016 D'Angelo, Paola; Migliorati, Valentina; Sessa, Francesco; Mancini, Giordano; Persson, Ingmar
Tuning of dye optical properties by environmental effects: a QM/MM and experimental study
2016 DEL FRATE, Gianluca; Bellina, Fabio; Mancini, Giordano; Marianetti, Giulia; Minei, Pierpaolo; Pucci, Andrea; Barone, Vincenzo
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
2016 Olszówka, Marta; Russo, Rosario; Mancini, Giordano; Cappelli, Chiara
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies
2016 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Barone, Vincenzo
Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations
2016 Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo
Genome assembly and transcriptome resource for river buffalo, Bubalus bubalis (2n = 50)
2017 Williams, John L; Iamartino, Daniela; Pruitt, Kim D; Sonstegard, Tad; Smith, Timothy P L; Low, Wai Yee; Biagini, Tommaso; Bomba, Lorenzo; Capomaccio, Stefano; Castiglioni, Bianca; Coletta, Angelo; Corrado, Federica; Ferré, Fabrizio; Iannuzzi, Leopoldo; Lawley, Cynthia; Macciotta, Nicolò; Mcclure, Matthew; Mancini, Giordano; Matassino, Donato; Mazza, Raffaele; Milanesi, Marco; Moioli, Bianca; Morandi, Nicola; Ramunno, Luigi; Peretti, Vincenzo; Pilla, Fabio; Ramelli, Paola; Schroeder, Steven; Strozzi, Francesco; Thibaud-Nissen, Francoise; Zicarelli, Luigi; Ajmone-Marsan, Paolo; Valentini, Alessio; Chillemi, Giovanni; Zimin, Aleksey
Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach
2017 Pagliai, Marco; Mancini, Giordano; Carnimeo, Ivan; DE MITRI, Nicola; Barone, Vincenzo
Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code
2017 CARRILLO PARRAMON, Oliver; Del Galdo, Sara; Aschi, Massimiliano; Mancini, Giordano; Amadei, Andrea; Barone, Vincenzo
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations
2017 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo
Fine-tuning of atomic point charges: classical simulations of pyridine in different environments
2017 Macchiagodena, Marina; Pagliai, Marco; Del Frate, Gianluca; Mancini, Giordano; Barone, Vincenzo
Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches
2018 Chandramouli, Balasubramanian; Del Galdo, Sara; Mancini, Giordano; Tasinato, Nicola; Barone, Vincenzo
Force Field Parametrization of Metal Ions from Statistical Learning Techniques
2018 Fracchia, Francesco; Del Frate, Gianluca; Mancini, Giordano; Rocchia, Walter; Barone, Vincenzo
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties
2018 DEL GALDO, Sara; Mancini, Giordano; Daidone, Isabella; Zanetti Polzi, Laura; Amadei, Andrea; Barone, Vincenzo
Towards the SMART workflow system for computational spectroscopy
2018 Licari, D.; Fusè, M.; Salvadori, A.; Tasinato, N.; Mendolicchio, M.; Mancini, G.; Barone, V.
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