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排序方式: 共有376条查询结果,搜索用时 15 毫秒
1.
Trabecular bone fracture is closely related to the trabecular architecture, microdamage accumulation, and bone tissue properties. Primary constituents of trabecular tissue are hydroxyapatite (HA) mineralized type-I collagen fibers. In this research, dynamic fracture in two dimensional (2-D) micrographs of ovine (sheep) trabecular bone is modeled using the mesoscale cohesive finite element method (CFEM). The bone tissue fracture properties are obtained based on the atomistic strength analyses of a type-I collagen + HA interfacial arrangement using molecular dynamics (MD). Analyses show that the presented framework is capable of analyzing the architecture dependent fracture in 2-D micrographs of trabecular bone. 相似文献
2.
Tucker MJ Getahun Z Nanda V DeGrado WF Gai F 《Journal of the American Chemical Society》2004,126(16):5078-5079
We studied here the binding of the mastoparan X peptide to a zwitterionic lipid bilayer (POPC) and demonstrated that nitrile-derivatized amino acids can be used to determine the hydration state (or change in hydration state) of specific sites of membrane-interactive peptides (upon binding). We have also shown that polarized ATR-FTIR measurements can further be used to uncover information regarding the spatial orientation of individual side chains as well as their conformational preference within the lipid bilayer. 相似文献
3.
Non-small cell lung cancer (NSCLC) is a lethal non-immunogenic malignancy and proto-oncogene ROS-1 tyrosine kinase is one of its clinically relevant oncogenic markers. The ROS-1 inhibitor, crizotinib, demonstrated resistance due to the Gly2032Arg mutation. To curtail this resistance, researchers developed lorlatinib against the mutated kinase. In the present study, a receptor-ligand pharmacophore model exploiting the key features of lorlatinib binding with ROS-1 was exploited to identify inhibitors against the wild-type (WT) and the mutant (MT) kinase domain. The developed model was utilized to virtually screen the TimTec flavonoids database and the retrieved drug-like hits were subjected for docking with the WT and MT ROS-1 kinase. A total of 10 flavonoids displayed higher docking scores than lorlatinib. Subsequent molecular dynamics simulations of the acquired flavonoids with WT and MT ROS-1 revealed no steric clashes with the Arg2032 (MT ROS-1). The binding free energy calculations computed via molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) demonstrated one flavonoid (Hit) with better energy than lorlatinib in binding with WT and MT ROS-1. The Hit compound was observed to bind in the ROS-1 selectivity pocket comprised of residues from the β-3 sheet and DFG-motif. The identified Hit from this investigation could act as a potent WT and MT ROS-1 inhibitor. 相似文献
4.
Photoinduced electron transfer in a hexaphenylbenzene-based self-assembled porphyrin-fullerene triad
Terazono Y Kodis G Liddell PA Garg V Gervaldo M Moore TA Moore AL Gust D 《Photochemistry and photobiology》2007,83(2):464-469
A hexaphenylbenzene-based zinc porphyrin dyad forms a 1:1 complex with a fullerene bearing two pyridyl groups via coordination of the pyridyl nitrogens with the zinc atoms. The fullerene is symmetrically located between the two zinc porphyrins. The binding constant for the complex is 7.3 x 10(4) M(-1) in 1,2-difluorobenzene. Photoinduced electron transfer from a porphyrin first excited singlet state to the fullerene occurs with a time constant of 3 ps, and the resulting charge-separated state has a lifetime of 230 ps. This self-assembled construct should form a basis for the construction of more elaborate model photosynthetic antenna-reaction center systems. 相似文献
5.
Vikas 《Journal of computational chemistry》2011,32(11):2404-2413
The He molecular ion exposed to a strong ultrashort time‐dependent (TD) magnetic field of the order of 109 G is investigated through a quantum fluid dynamics (QFD) and current‐density functional theory (CDFT) based approach using vector exchange‐correlation (XC) potential and energy density functional that depend not only on the electronic charge‐density but also on the current density. The TD‐QFD‐CDFT computations are performed in a parallel internuclear‐axis and magnetic field‐axis configuration at the field‐free equilibrium internuclear separation R = 1.3 au with the field‐strength varying between 0 and 1011 G. The TD behavior of the exchange‐ and correlation energy of the He is analyzed and compared with that obtained using a [B‐TD‐QFD‐density functional theory (DFT)] approach based on the conventional TD‐DFT under similar computational constraints but using only scalar XC potential and energy density functional dependent on the electronic charge‐density alone. The CDFT based approach yields TD exchange‐ and correlation energy and TD electronic charge‐density significantly different from that obtained using the conventional TD‐DFT based approach, particularly, at typical magnetic field strengths and during a typical time period of the TD field. This peculiar behavior of the CDFT‐based approach is traced to the TD current‐density dependent vector XC potential, which can induce nonadiabatic effects causing retardation of the oscillating electronic charge density. Such dissipative electron dynamics of the He molecular ion is elucidated by treating electronic charge density as an electron‐“fluid” in the terminology of QFD. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011 相似文献
6.
Nivedita Singh Akhansha Nayyar G. Bhattacharjee A. K. Singh Vikas Pruthi 《Applied biochemistry and biotechnology》2012,167(6):1688-1698
The invasion of opportunistic pleiomorphic Candida albicans into oral cavity environment leads to development and progression of its resistance to both naturally occurring antifungal peptides in human saliva as well as commercially available antifungal therapies. As a result of this, the usage and popularity of natural medicine and dentifrices had increased significantly in the last decade. In the present investigation, we have assessed the action of locally available dentifrices against C. albicans biofilm. Disk diffusion test showed maximum zone of inhibition (20?mm) by herbal dentifrice (D-5) as compared to other dentifrices when incubated at 37?°C and 48?h. Assessment of dentifrice D-5 for its effectiveness against C. albicans was further shown in MIC90 (3.12?mg?mL?1) and SMIC90 (6.2?mg?mL?1) values for planktonic and sessile cells (biofilm forming), respectively. Our data depicted 80% reduction in the cell surface hydrophobicity when 6.2?mg?mL?1 of herbal dentifrice D-5 was used against 48-h grown Candida biofilm at 37?°C. Visualization of herbal dentifrice D-5-treated C. albicans biofilm under SEM revealed drastic reduction in the dense network of yeast, hyphae, and pseudohyphae enclosed in its ECM as compared to its control biofilm. The data were further supported by CLSM analysis which depicted C. albicans architecture disruption by herbal dentifrices. From the above data, it is inferred that these studies would provide researchers and medical practitioners with better insight into the antifungal effect of natural herbal dentifrices. 相似文献
7.
Vikas V. Vaidya Santosh M. Yetal Shikha M. N. Roy Noel A. Gomes Santosh S. Joshi 《Chromatographia》2007,66(11-12):925-928
A rapid, sensitive and specific method to quantify pregabalin in human plasma using metaxalone as the internal standard is described. Sample preparation involved simple protein precipitation by using acetronitrile as solvent. The extract was analyzed by high-performance liquid chromatography coupled to electrospray tandem mass spectrometry (LC-MS–MS). Chromatography was performed isocratically on Thermo Hypurity C18 5 μm analytical column, (50 mm × 4.6 mm i.d.). The assay of pegabalin was linear calibration curve over the range 10.000–10000.000 ng mL?1. The lower limit of quantification was 10.000 ng mL?1 in plasma. The method was successfully applied to the bioequivalence study of pregabalin capsules (150.0 mg) administered as a single oral dose. 相似文献
8.
Vinod Chhokar Meenakshi Sangwan Vikas Beniwal Kiran Nehra Kaur S. Nehra 《Applied biochemistry and biotechnology》2010,160(8):2256-2264
Tannase from Aspergillus awamori MTCC 9299 was purified using ammonium sulfate precipitation followed by ion-exchange chromatography. A purification fold
of 19.5 with 13.5% yield was obtained. Temperature of 30 °C and pH of 5.5 were found optimum for tannase activity. The effects
of metals and organic solvents on the activity of tannase were also studied. Metal ions Mg+2, Mn+2, Ca+2, Na+, and K
+
stimulated the tannase activity, while Cu+2, Fe+3, and Co+2 acted as inhibitors of the enzyme. The addition of organic solvents like acetic acid, isoamylalcohol, chloroform, isopropyl
alcohol, and ethanol completely inhibited the enzyme activity. However, butanol and benzene increased the enzyme activity. 相似文献
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