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Four-dimensional imaging of lattice dynamics using ab-initio simulation

npj Computational Materials 2021年第1期7卷 53-59页

作者： Navdeep Rana Aditya Prasad Roy Dipanshu Bansal gopal dixit Department of Physics Indian Institute of Technology BombayPowaiMumbai 400076India Department of Mechanical Engineering Indian Institute of Technology BombayPowaiMumbai 400076India

Time-resolved mapping of lattice dynamics in real-and momentum-space is essential to better understand several ubiquitous phenomena such as heat transport,displacive phase transition,thermal conductivity,and many *** this regard,time-resolved diffraction and microscopy methods are employed to image the induced lattice dynamics within a pump–probe *** this work,we demonstrate that inelastic scattering methods,with the aid of theoretical simulation,are competent to provide similar information as one could obtain from the time-resolved diffraction and imaging *** illustrate the robustness of the proposed method,our simulated result of lattice dynamics in germanium is in excellent agreement with the time-resolved x-ray diffuse scattering measurement performed using x-ray free-electron *** a given inelastic scattering data in energy and momentum space,the proposed method is useful to image in-situ lattice dynamics under different environmental conditions of temperature,pressure,and magnetic ***,the technique will profoundly impact where time-resolved diffraction within the pump–probe setup is not feasible,for instance,in inelastic neutron scattering.

关键词： field lattice dynamics

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High-harmonic generation from spin-polarised defects in solids

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npj Computational Materials 2020年第1期6卷 1583-1591页

作者： M.S.Mrudul Nicolas Tancogne-Dejean Angel Rubio gopal dixit Department of Physics Indian Institute of Technology BombayPowaiMumbai 400076India Max Planck Institute for the Structure and Dynamics of Matter Luruper Chaussee 14922761 HamburgGermany Nano-Bio Spectroscopy Group and ETSF Departamento de Fisica de MaterialesUniversidad del País Vasco UPV/EHU20018 San SebastiánSpain

The generation of high-order harmonics in gases enabled to probe the attosecond electron dynamics in atoms and molecules with unprecedented *** these techniques to solids,which were originally developed for atomic and molecular gases,requires a fundamental understanding of the physics that has been partially addressed ***,we employ timedependent density-functional theory to investigate how the electron dynamics resulting in high-harmonic emission in monolayer hexagonal boron nitride is affected by the presence of *** show how these realistic spin-polarised defects modify the harmonic emission and demonstrate that important differences exist between harmonics from a pristine solid and a defected *** particular,we found that the different spin channels are affected differently by the presence of the spin-polarised point ***,the localisation of the wavefunction,the geometry of the defect,and the electron–electron interaction are all crucial ingredients to describe high-harmonic generation in defected solids.

关键词： harmonic solids harmonics

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High level of soluble expression and purification of catalytically active native UDP-galactose 4-epimerase of <i>Aeromonas hydrophila</i>in <i>E. coli</i>

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Advances in Bioscience and Biotechnology 2011年第6期2卷 397-403页

作者： Keshav gopal Shivani Agarwal Aparna dixit 不详

The ubiquitous Aeromonas hydrophila is responsible for several pathological conditions in fish and human. Like most gram negative bacteria, its virulence relies on outer membrane lipopolysachharide (LPS). The Leloir pathway enzyme UDP-galactose 4-epimerase (GalE), plays an important role in the LPS biosynthesis, and therefore is a potential drug target. We have earlier carried out extensive biochemical and biophysical studies with histidine-tagged recombinant GalE. However, for effective drug design it is desirable to understand the structure-function relation of a protein in its native form without any additional sequences or tags. In the present study, we report the high level expression, purification and characterization of recombinant GalE (rGalE) of Aeromonas hydrophila in its native form in E coli. The rGalE expressed as a soluble protein was purified to near homogeneity. From 1 L of shake flask culture ~15 mg of purified rGalE was obtained. The purified protein was biologically active with Km and Kcat values of 0.7 mM and 28.8 s–1, respectively. The enzyme exhibited a temperature and pH optima of 37。C and 7 - 9, respectively. Thus, the present study employed for soluble expression and purification of functionally active rGalE without any tag bypasses the need for cumbersome strategies associated with removal of tag from purified protein.

关键词： Tag-Less GalE Aeromonas hydrophila Recombinant Expression Kcat

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Pseudomonas fluorescens-like bacteria from the stomach:A microbiological and molecular study

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World Journal of Gastroenterology 2013年第7期19卷 1056-1067页

作者： Saurabh Kumar Patel Chandra Bhan Pratap Ajay Kumar Verma Ashok Kumar Jain Vinod Kumar dixit gopal Nath Department of Microbiology Institute of Medical SciencesBanaras Hindu UniversityVaranasi UP 221005India Department of Gastroenterology Institute of Medical SciencesBanaras Hindu UniversityVaranasi UP 221005India

AIM:To characterize oxidase-and urease-producing bacterial isolates,grown aerobically,that originated from antral biopsies of patients suffering from acid peptic ***:A total of 258 antral biopsy specimens were subjected to isolation of bacteria followed by tests for oxidase and urease production,acid tolerance and aerobic *** selected isolates were further characterized by molecular techniques *** for 16S rRNA using universal eubacterial and HSP60 gene specific *** amplicons were subjected to restriction analysis and partial sequencing.A phylogenetic tree was generated using unweighted pair group method with arithmetic mean(UPGMA) from evolutionary distance computed with bootstrap test of *** of acidity tolerance of bacteria isolated from antrum was performed using hydrochloric acid from 10-7 mol/L to 10-1 mol/***:Of the 258 antral biopsy specimens collected from patients,179(69.4%) were positive for urease production by rapid urease test and 31%(80/258) yielded typical Helicobacter pylori(***) after 5-7 d of incubation under a microaerophilic environment.A total of 240(93%) antral biopsies yielded homogeneous semi-translucent and small colonies after overnight *** partial 16S rRNA sequences revealed that the isolates had 99% similarity with Pseudomonas species.A phylogenetic tree on the basis of 16S rRNA sequences denoted that JQ927226 and JQ927227 were likely to be related to Pseudomonas fluorescens(***).On the basis ofHSP60 sequences applied to the UPGMA phylogenetic tree,it was observed that isolated strains in an aerobic environment were likely to be ***,and HSP60 sequences had more discriminatory potential rather than 16S rRNA ***,this bacterium was acid tolerant for hours at low ***,a total of 250(96.9%) genomic DNA samples of 258 biopsy specimens and DNA from 240 bacterial isolates were positive for the 613 bp amplicons by targetin

关键词： Antral biopsy Helicobacter pylori Pseudomonas fluorescens HSP60 Nested polymerase chain reaction Acid-tolerant bacteria

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