303 citations · 468 across the 5 of their papers we have counts for
5 papers
Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors
Adam Gali, Maria Fyta, Efthimios Kaxiras
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its…
Quantized current blockade and hydrodynamic correlations in biopolymer translocation through nanopores: evidence from multiscale simulations
Massimo Bernaschi, Simone Melchionna, Sauro Succi +2
We present a detailed description of biopolymer translocation through a nanopore in the presence of a solvent, using an innovative multi-scale methodology which treats the biopolym…
Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations
Maria Fyta, Jayanta Sircar, Efthimios Kaxiras +3
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Molecular Dynamics (MD) with a…
Coupling Lattice Boltzmann with Atomistic Dynamics for the multiscale simulation of nano-biological flows
Maria Fyta, Simone Melchionna, Efthimios Kaxiras +1
We describe a recent multiscale approach based on the concurrent coupling of constrained molecular dynamics for long biomolecules with a mesoscopic lattice Boltzmann treatment of s…
Multiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore
Maria G. Fyta, Simone Melchionna, Efthimios Kaxiras +1
We present a multiscale approach to the modeling of polymer dynamics in the presence of a fluid solvent. The approach combines Langevin Molecular Dynamics (MD) techniques with a me…