Quantum mechanics based force field for carbon (QMFF-Cx) validated to reproduce the mechanical and thermodynamics properties of graphite

As assemblies of graphene sheets, carbon nanotubes, and fullerenes become components of new nanotechnologies, it is important to be able to predict the structures and properties of these systems. A problem has been that the level of quantum mechanics practical for such systems (density functional theory at the PBE level) cannot describe the London dispersion forces responsible for interaction of the graphene planes (thus graphite falls apart into graphene sheets). To provide a basis for describing these London interactions, we derive the quantum mechanics based force field for carbon (QMFF-Cx) by fitting to results from density functional theory calculations at the M06-2X level, which demonstrates accuracies for a broad class of molecules at short and medium range intermolecular distances. We carried out calculations on the dehydrogenated coronene (C24) dimer, emphasizing two geometries: parallel-displaced X (close to the observed structure in graphite crystal) and PD-Y (the lowest energy transition state for sliding graphene sheets with respect to each other). A third, eclipsed geometry is calculated to be much higher in energy. The QMFF-Cx force field leads to accurate predictions of available experimental mechanical and thermodynamics data of graphite (lattice vibrations, elastic constants, Poisson ratios, lattice modes, phonon dispersion curves, specific heat, and thermal expansion). This validates the use of M06-2X as a practical method for development of new first principles based generations of QMFF force fields

Single-molecule studies of conformational states and dynamics in the ABC importer OpuA

The current model of active transport via ABC importers is mostly based on structural, biochemical and genetic data. We here establish single-molecule Förster resonance energy transfer (smFRET) assays to monitor the conformational states and heterogeneity of the osmoregulatory type I ABC importer OpuA from Lactococcus~lactis. We present data probing both intradomain distances that elucidate conformational changes within the substrate-binding domain (SBD) OpuAC, and interdomain distances between SBDs or transmembrane domains. Using this methodology, we studied ligand-binding mechanisms, as well as ATP and glycine betaine dependences of conformational changes. Our work expands the scope of smFRET investigations towards a class of so far unstudied ABC importers, and paves the way for a full understanding of their transport cycle in the future

Gate fidelity of arbitrary single-qubit gates constrained by conservation laws

Recent investigations show that conservation laws limit the accuracy of gate operations in quantum computing. The inevitable error under the angular momentum conservation law has been evaluated so far for the CNOT, Hadamard, and NOT gates for spin 1/2 qubits, while the SWAP gate has no constraint. Here, we extend the above results to general single-qubit gates. We obtain an upper bound of the gate fidelity of arbitrary single-qubit gates implemented under arbitrary conservation laws, determined by the geometry of the conservation law and the gate operation on the Bloch sphere as well as the size of the ancilla.Comment: Title changed; to appear in J. Phys. A: Math. Theor.; 19 pages, 2 figure

Orthorhombic Phase of Crystalline Polyethylene: A Constant Pressure Path Integral Monte Carlo Study

In this paper we present a Path Integral Monte Carlo (PIMC) simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles. This work represents a quantum extension of our recent classical simulation (J. Chem. Phys. 106, 8918 (1997)). It is aimed both at exploring the applicability of the PIMC method on such polymer crystal systems, as well as on a detailed assessment of the importance of quantum effects on different quantities. We used the $NpT$ ensemble and simulated the system at zero pressure in the temperature range 25 - 300 K, using Trotter numbers between 12 and 144. In order to investigate finite-size effects, we used chains of two different lengths, C_12 and C_24, corresponding to the total number of atoms in the super-cell being 432 and 864, respectively. We show here the results for structural parameters, like the orthorhombic lattice constants a,b,c, and also fluctuations of internal parameters of the chains, such as bond lengths and bond and torsional angles. We have also determined the internal energy and diagonal elastic constants c_11, c_22 and c_33. We discuss the temperature dependence of the measured quantities and compare to that obtained from the classical simulation. For some quantities, we discuss the way they are related to the torsional angle fluctuation. In case of the lattice parameters we compare our results to those obtained from other theoretical approaches as well as to some available experimental data. In order to study isotope effects, we simulated also a deuterated polyethylene crystal at a low temperature. We also suggest possible ways of extending this study and present some general considerations concerning modeling of polymer crystals.Comment: 18 pages, RevTex, 18 figures, 3 tables, submitted to Phys. Rev.

Seleção molecular assistida para identificação de alelo para cor rósea na cultivar Brisa IPA 12.

O objetivo do presente trabalho foi aplicar os marcadores moleculares ANS para genotipar 270 plantas da Brisa IPA 12 que segregavam para bulbos de cor rósea, que podem ficar ?escondidos? nas plantas heterozigotas, de forma a eliminar essa condição que dificulta a aceitação comercial dessa cultivar de cebola. DNA total foi extraído conforme protocolo CTAB 2x, de amostras foliares de plantas coletadas aos 30 dias após a semeadura dos bulbos vernalizados e pré-selecionados para a cor amarelaSuplemento. Edição dos Anais do 53 Congresso Brasileiro de Olericultura, jul. 2014

Fontes de resistência de videira ao fungo oídio no Nordeste brasileiro.

Foram avaliadas 135 variedades distintas em três ciclos, observando-se as mesmas plantas sem nenhum oídicida

In Vitro Propagation of \u3ci\u3ePennisetum purpureum\u3c/i\u3e Schum.

A protocol is described for rapid multiplication of elephantgrass (Pennisetum purpureum Schum.) through shoot tip culture. The plant growth medium consisted of basal medium of Murashige and Skoog (MS) and vitamins Wood Plant Medium (WPM). The medium was supplemented with 0.00; 4.44; 8.88; 13.32 and 17.76 μM of benzylaminopurine (BAP). The elephantgrass was micropropagated by axillary shoot proliferations. Maximum propagule proliferation occurred on Murashige and Skoog (MS) medium enriched with 4.4 μM benzylaminopurine (BAP), resulting an average of 4.0 shoots per explant from cultivar Mineiro and 2.19 from cultivar Pioneiro. The best height and root plantlets were obtained with medium without growth regulator after 28 days

3D FCN Feature Driven Regression Forest-Based Pancreas Localization and Segmentation

This paper presents a fully automated atlas-based pancreas segmentation method from CT volumes utilizing 3D fully convolutional network (FCN) feature-based pancreas localization. Segmentation of the pancreas is difficult because it has larger inter-patient spatial variations than other organs. Previous pancreas segmentation methods failed to deal with such variations. We propose a fully automated pancreas segmentation method that contains novel localization and segmentation. Since the pancreas neighbors many other organs, its position and size are strongly related to the positions of the surrounding organs. We estimate the position and the size of the pancreas (localized) from global features by regression forests. As global features, we use intensity differences and 3D FCN deep learned features, which include automatically extracted essential features for segmentation. We chose 3D FCN features from a trained 3D U-Net, which is trained to perform multi-organ segmentation. The global features include both the pancreas and surrounding organ information. After localization, a patient-specific probabilistic atlas-based pancreas segmentation is performed. In evaluation results with 146 CT volumes, we achieved 60.6% of the Jaccard index and 73.9% of the Dice overlap.Comment: Presented in MICCAI 2017 workshop, DLMIA 2017 (Deep Learning in Medical Image Analysis and Multimodal Learning for Clinical Decision Support

Incidência de fungos em sementes de milho e feijão produzidas na região do Médio São Francisco.

Com o objetivo de avaliar a qualidade sanitária das sementes de milho (Zea mays L.) e feijão (Phaseolus vulgaris L.).Suplemento. Edição dos Resumos do 31 Congresso Brasileiro de Fitopatologia, Fortaleza, 1998