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101.
By using distributed computing techniques and a supercluster of more than 20,000 processors we simulated folding of a 20-residue Trp Cage miniprotein in atomistic detail with implicit GB/SA solvent at a variety of solvent viscosities (gamma). This allowed us to analyze the dependence of folding rates on viscosity. In particular, we focused on the low-viscosity regime (values below the viscosity of water). In accordance with Kramers' theory, we observe approximately linear dependence of the folding rate on 1/gamma for values from 1-10(-1)x that of water viscosity. However, for the regime between 10(-4)-10(-1)x that of water viscosity we observe power-law dependence of the form k approximately gamma(-1/5). These results suggest that estimating folding rates from molecular simulations run at low viscosity under the assumption of linear dependence of rate on inverse viscosity may lead to erroneous results. 相似文献
102.
Vijay Natraj Robert J.D. Spurr 《Journal of Quantitative Spectroscopy & Radiative Transfer》2007,107(2):263-293
We calculate the reflection matrix for the first two orders of scattering in a vertically inhomogeneous, scattering-absorbing medium. We take full account of polarization and perform a complete linearization (analytic differentiation) of the reflection matrix with respect to both the inherent optical properties of the medium and the surface reflection condition. Further, we compute a scalar-vector correction to the total intensity due to the effect of polarization; this correction is also fully linearized. The solar beam attenuation has been computed for a pseudo-spherical atmosphere.Results from the two orders of scattering (2OS) model have been tested against scalar intensities for an inhomogeneous atmosphere, and against Stokes vector results for a homogeneous atmosphere. We have also performed backscatter simulations of reflected sunlight in the O2A band for a variety of geometries, and compared our results with those from a full vector multiple scattering code. Our results are exact in the center of strong lines and most inaccurate in the continuum, where polarization is least significant. The s- and p-polarized radiances are always computed very accurately. The effect of gas absorption optical depth, solar zenith angle, viewing geometry, surface albedo and wind speed (in the case of ocean glint) on the intensity, polarization and corresponding weighting functions have been investigated. It is shown that the 2OS model provides fast and reliably accurate polarization corrections to the scalar-model radiance and weighting function fields. The model can be implemented in operational retrieval algorithms as an adjunct radiative transfer code to deal with polarization effects. 相似文献
103.
Muhammad Ejaz Bhanukiran Sunkara Lakhinder Kamboj Jibao He Vijay T. John Noshir S. Pesika Scott M. Grayson 《Journal of polymer science. Part A, Polymer chemistry》2013,51(15):3314-3322
An efficient and novel one‐pot process is developed to immobilize the atom transfer radical polymerization (ATRP) initiators onto the surface of fully pyrolyzed carbon hard spheres (CHSs) via a radical trapping process from the in situ thermal decomposition of bis(bromomethylbenzoyl)peroxide. The CHSs do not require any additional preparative treatment prior to the initiator immobilization. Styrene and methyl methacrylate are polymerized onto initiator‐immobilized CHSs by surface‐initiated atomic transfer radical polymerization (SI‐ATRP). Samples are characterized using Fourier transform infrared, thermogravimetric analysis, scanning electron microscopy, and transmission electron microscopy. These methods of characterization confirmed that all the CHSs are coated with a uniform layer of grafted polymer. This efficient, one‐pot immobilization of ATRP‐initiators represents an exceptionally simple route for the rapid preparation of various polymer‐coated carbon‐based nanomaterials using SI‐ATRP. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2013, 51, 3314–3322 相似文献
104.
105.
JPC – Journal of Planar Chromatography – Modern TLC - Sensitive and selective detection of monocrotophos after TLC is possible by use of vanillin as reagent. The product from alkaline... 相似文献
106.
Low-velocity pneumatic conveying in horizontal pipe for coarse particles and fine powders 总被引:3,自引:0,他引:3
First,the characteristics of low-velocity conveying of particles having different hardness are experimentally investigated in a horizontal pipeline in terms of flow pattern and pressure drop to show that the slug flow can be classified into two types depending on the settling of particles along the pipeline,and the period is small for slug flow without the settled layer,which is called solitary slug flow.The pressure drop for soft particles is shown to be larger than that for hard particles.Then,experimental results are presented on horizontal fluidized-bed conveying of fine powders to show that air release from the top surface of the conveying channel is an important factor for high mass flow rate of particles. 相似文献
107.
Sneha Karmarkar P. V. Khadikar Vijay K. Agrawal Keshav C. Mathur Manorama Mandloi Shobha Joshi 《Journal of Chemical Sciences》2000,112(1):43-49
Proton-ligand formation constants of salicylhydroxamic acids (SHA) and their nuclear substituted derivatives have been estimated
topologically using the normalized Wiener index, referred to as mean square Wiener index (Wms). Regression analysis of the
data indicates that Wms can be used successfully for estimating and monitoring proton-ligand formation constants. 相似文献
108.
Nahed N. E. El-Sayed Taghreed M. Al-Otaibi Mona Alonazi Vijay H. Masand Assem Barakat Zainab M. Almarhoon Abir Ben Bacha 《Molecules (Basel, Switzerland)》2021,26(11)
The pathogenesis of colorectal cancer is a multifactorial process. Dysbiosis and the overexpression of COX-2 and LDHA are important effectors in the initiation and development of the disease through chromosomal instability, PGE2 biosynthesis, and induction of the Warburg effect, respectively. Herein, we report the in vitro testing of some new quinoxalinone and quinazolinone Schiff’s bases as: antibacterial, COX-2 and LDHA inhibitors, and anticolorectal agents on HCT-116 and LoVo cells. Moreover, molecular docking and SAR analyses were performed to identify the structural features contributing to the biological activities. Among the synthesized molecules, the most active cytotoxic agent, (6d) was also a COX-2 inhibitor. In silico ADMET studies predicted that (6d) would have high Caco-2 permeability, and %HIA (99.58%), with low BBB permeability, zero hepatotoxicity, and zero risk of sudden cardiac arrest, or mutagenicity. Further, (6d) is not a potential P-gp substrate, instead, it is a possible P-gpI and II inhibitor, therefore, it can prevent or reverse the multidrug resistance of the anticancer drugs. Collectively, (6d) can be considered as a promising lead suitable for further optimization to develop anti-CRC agents or glycoproteins inhibitors. 相似文献
109.
JPC – Journal of Planar Chromatography – Modern TLC - Cypermethrin is frequently encountered in poisoning cases in India. In TLC, the compound can be detected by spraying the plate with... 相似文献
110.
Danne Ashruba B. Choudhari Amit S. Sarkar Dhiman Sangshetti Jaiprakash N. Khedkar Vijay M. Shingate Bapurao B. 《Research on Chemical Intermediates》2018,44(10):6283-6310
Research on Chemical Intermediates - The synthesis of a new series of triazole-biscoumarin conjugates by using a molecular hybridization approach is described. The newly synthesized compounds... 相似文献