Sfoglia per Autore
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
Boundary condition effects on the dynamic and electric properties of hydration layers
2015 Chandramouli, Balasubramanian; Zazza, Costantino; Mancini, Giordano; Brancato, Giuseppe
Breaking the Hydrophobicity of the MscL Pore: Insights into a Charge-Induced Gating Mechanism
2015 Chandramouli, Balasubramanian; DI MAIO, Danilo; Mancini, Giordano; Barone, Vincenzo; Brancato, Giuseppe
Pathways and Barriers for Ion Translocation through the 5-HT3A Receptor Channel
2015 DI MAIO, Danilo; Chandramouli, Balasubramanian; Brancato, Giuseppe
Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides
2016 Grubisic, Sonja; Chandramouli, Balasubramanian; Barone, Vincenzo; Brancato, Giuseppe
Electrostatic and Structural Bases of Fe2+ Translocation through Ferritin Channels
2016 Chandramouli, Balasubramanian; Bernacchioni, Caterina; DI MAIO, Danilo; Turano, Paola; Brancato, Giuseppe
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
Cherry-picking functionally relevant substates from long md trajectories using a stratified sampling approach
2016 Chandramouli, B.; Mancini, G.
The role of Tat peptide self-aggregation in membrane pore stabilization: insights from a computational study
2017 Akhunzada, MUHAMMAD JAN; Chandramouli, Balasubramanian; Bhattacharjee, Nicholus; Macchi, Sara; Cardarelli, Francesco; Brancato, Giuseppe
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
Understanding the role of dynamics in the iron sulfur cluster molecular machine
2017 DI MAIO, Danilo; Chandramouli, Balasubramanian; Yan, Robert; Brancato, Giuseppe; Pastore, Annalisa
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
Interplay between lipid lateral diffusion, dye concentration and membrane permeability unveiled by a combined spectroscopic and computational study of a model lipid bilayer
2019 Jan Akhunzada, Muhammad; D'Autilia, Francesca; Chandramouli, Balasubramanian; Bhattacharjee, Nicholus; Catte, Andrea; Di Rienzo, Roberto; Cardarelli, Francesco; Brancato, Giuseppe
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 Del Galdo, S.; Chandramouli, B.; Mancini, G.; Barone, V.
Mechanistic insights into metal ions transit through threefold ferritin channel
2019 Chandramouli, Balasubramanian; Del Galdo, Sara; Mancini, Giordano; Barone, Vincenzo
Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects
2019 Giovannini, Tommaso; Lafiosca, Piero; Chandramouli, Balasubramanian; Barone, Vincenzo; Cappelli, Chiara
Two-level stochastic search of low-energy conformers for molecular spectroscopy: Implementation and validation of MM and QM models
2019 Chandramouli, B.; Del Galdo, S.; Fuse, M.; Barone, V.; Mancini, G.
Effective yet Reliable Computation of EPR Spectra in Solution by a QM/MM Approach: Interplay between Electrostatics and Non-electrostatic Effects
2019 Cappelli, Chiara; Chandramouli, Balasubramanian; Giovannini, Tommaso; Lafiosca, Piero; Barone, Vincenzo
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
2020 Mancini, G.; Fuse', M.; Lazzari, F.; Chandramouli, B.; Barone, V.
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics
2020 Mancini, G.; Del Galdo, S.; Chandramouli, B.; Pagliai, M.; Barone, V.
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