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J Chem Theory Comput ; 18(9): 5195-5202, 2022 Sep 13.
Artigo em Inglês | MEDLINE | ID: mdl-35920063


Present-day atomistic simulations generate long trajectories of ever more complex systems. Analyzing these data, discovering metastable states, and uncovering their nature are becoming increasingly challenging. In this paper, we first use the variational approach to conformation dynamics to discover the slowest dynamical modes of the simulations. This allows the different metastable states of the system to be located and organized hierarchically. The physical descriptors that characterize metastable states are discovered by means of a machine learning method. We show in the cases of two proteins, chignolin and bovine pancreatic trypsin inhibitor, how such analysis can be effortlessly performed in a matter of seconds. Another strength of our approach is that it can be applied to the analysis of both unbiased and biased simulations.

Aprendizado de Máquina , Proteínas , Animais , Aprotinina , Bovinos , Conformação Molecular
Nano Lett ; 22(13): 5252-5259, 2022 Jul 13.
Artigo em Inglês | MEDLINE | ID: mdl-35776918


To realize the applicative potential of 2D twistronic devices, scalable synthesis and assembly techniques need to meet stringent requirements in terms of interface cleanness and twist-angle homogeneity. Here, we show that small-angle twisted bilayer graphene assembled from separated CVD-grown graphene single-crystals can ensure high-quality transport properties, determined by a device-scale-uniform moiré potential. Via low-temperature dual-gated magnetotransport, we demonstrate the hallmarks of a 2.4°-twisted superlattice, including tunable regimes of interlayer coupling, reduced Fermi velocity, large interlayer capacitance, and density-independent Brown-Zak oscillations. The observation of these moiré-induced electrical transport features establishes CVD-based twisted bilayer graphene as an alternative to "tear-and-stack" exfoliated flakes for fundamental studies, while serving as a proof-of-concept for future large-scale assembly.

Phys Rev Lett ; 122(1): 016601, 2019 Jan 11.
Artigo em Inglês | MEDLINE | ID: mdl-31012652


Despite topological protection and the absence of magnetic impurities, two-dimensional topological insulators display quantized conductance only in surprisingly short channels, which can be as short as 100 nm for atomically thin materials. We show that the combined action of short-range nonmagnetic impurities located near the edges and on site electron-electron interactions effectively creates noncollinear magnetic scatterers, and, hence, results in strong backscattering. The mechanism causes deviations from quantization even at zero temperature and for a modest strength of electron-electron interactions. Our theory provides a straightforward conceptual framework to explain experimental results, especially those in atomically thin crystals, plagued with short-range edge disorder.