Journal of Physical Chemistry B
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In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of two different embedded-atom type potential models (EAM) and a modified embedded-atom model (MEAM) of lithium is compared. The calculations were performed by using the nested sampling technique in the pressure range 0.01-20GPa, in order to determine the liquid-vapour critical point, the melting curve and the different stable solid phases of the compared models. The low pr...
Osmotic pressure (π) induces membrane tension in cell membranes and the lipid bilayers of vesicles, and plays an important role in the functions and physical properties of these membranes. We recently developed a method to determine quantitatively the membrane tension of giant unilamellar vesicles (GUVs) under π and applied it to GUVs comprising electrically neutral dioleoylphosphatidylcholine (DOPC). Here, we examined the effect of Π on GUVs composed of DOPC and negatively charged dioleoylphosp...
Deep eutectic solvent (DES) gel electrolytes have recently emerged as promising alternatives to ionic liquid- or water-based gels for "ionic skin" sensor applications. Researchers have also been exploring the effects that varying amounts of water may have on the local hydrogen bonding environment within a few model DES systems. In this study, the physical properties and ionic conductivities of biopolymer (gelatin)-supported gels featuring two established DESs and three DES/water mixture formulat...
#1Sandeep P. PatilH-Index: 5
#2Parag ShendyeH-Index: 1
Last. Bernd MarkertH-Index: 47
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An unusual combination of ultralight-weight and outstanding mechanical properties of graphene aerogel made it popular for a wide range of applications in the fields of material science, energy and technology. In the present work, the mechanical properties and fracture behavior of graphene aerogels, which are highly brittle in nature, are investigated using molecular dynamics (MD) simulations. In tensile tests, elastic modulus and tensile strength exhibit a power-law dependence on the density wit...
#1Raj KumarH-Index: 21
#2Farkhad MaksudovH-Index: 1
Last. Bal Ram SinghH-Index: 31
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Development of antidotes against botulism requires understanding of the enzymatically active conformations of Botulinum neurotoxin serotype A (BoNT/A) light chain (LCA). We performed Small Angle X-ray Scattering (SAXS) to characterize the solution structures of truncated light chain (tLCA). The 34-37A radius of gyration of tLCA was 1.5-times greater than the averaged 22-23-A radius from the crystal structures. The bimodal distribution of inter-atomic distances P(r) indicated the two-domain tLCA ...
Lattice constant is one of the paramount parameters that marks the quality of thin films fabrication. Numerous research efforts have been made to calculate and measure lattice constant, including experimental and empirical approaches. Notwithstanding these efforts, a reliable and simple-to-use model is still needed to predict accurately this vital parameter. In this study, gene expression programming (GEP) approach was implemented to establish trustworthy model for prediction of the lattice cons...
In this work, the contributions of the pathogenic L. monocytogenes cell-wall biomacromolecules on the bacterial mechanics and adhesion to a model inert surface of silicon nitride in water were investigated by the atomic force microscope (AFM). Chemical ethylenediaminetetraacetic acid (EDTA) and biological enzymatic trypsin treatments of cells were performed to partially or totally remove the bacterial cell-wall proteins and carbohydrates. Removal of 48.2% proteins and 29.2% of carbohydrates from...
Tellurium oxide clusters (TeO2)6 were investigated through DFT level of theory to gain information on the structure of TeO2 glass. Among a large number of stable conformers studied, a cyclic, non-symmetric structure was optimized without terminal Te=O double bonds. The dimer of this structure, (TeO2)12, gives calculated Raman and infrared spectra in very good agreement with the experimental ones, and with its total pair distribution function being also in agreement with results of neutron and hi...
Efficient radiotherapy requires the concomitant use of ionizing radiation (IR) and a radiosensitizer. In the present work uracil-5-yl O-sulfamate (SU) is tested against its radiosensitizing potenti...
Membrane fusion of the viral and host cell membranes is the initial step of virus infection and is catalyzed by fusion peptides. Although the β-sheet structure of fusion peptides has been proposed ...
Top fields of study
Analytical chemistry
Inorganic chemistry
Molecular dynamics