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1.
Brian D. Hudson Ashley R. George Martyn G. Ford David J. Livingstone 《Journal of computer-aided molecular design》1992,6(2):191-201
Summary Molecular dynamics simulations have been performed on a number of conformationally flexible pyrethroid insecticides. The results indicate that molecular dynamics is a suitable tool for conformational searching of small molecules given suitable simulation parameters. The structures derived from the simulations are compared with the static conformation used in a previous study. Various physicochemical parameters have been calculated for a set of conformations selected from the simulations using multivariate analysis. The averaged values of the parameters over the selected set (and the factors derived from them) are compared with the single conformation values used in the previous study. 相似文献
2.
PI3Kα controls several cellular processes and its aberrant signalling is implicated in tumorigenesis. One of its hotspot mutations, E545K, increases PI3Kα lipid kinase activity, but its mode of action is only partially understood. Here, we perform biased and unbiased molecular dynamics simulations of PI3Kα and uncover, for the first time, the free energy landscape of the E545K PI3Kα mutant. We reveal the mechanism by which E545K leads to PI3Kα activation in atomic-level detail, which is considerably more complex than previously thought.The mechanism by which the cancer-causing E545K mutation may lead to PI3Kα activation is described in atomic-level detail. 相似文献
3.
The introduction of photoactive metal centres onto cyclodextrin receptors opens up new possibilities for the design of sensors, wires and energy conversion systems. This tutorial review focuses on strategies involving such metallocyclodextrins for the construction of supramolecular arrays with light-activated functions. The assembly procedures for building such arrays are presented, together with the features required for their functions both as sensors for ion or small molecule detection and as wires for photoinduced long-range energy or electron transport. Systems for metal ion sensing are described where the cyclodextrin plays a mediating role in influencing the luminescence properties of an organic probe, responsive to metal binding. Small molecule sensing by the cyclodextrin cavity is realised using luminescent lanthanide or transition metal functionalised cyclodextrins. The light signal of the photoactive metal is switched on or off upon binding an analyte in the cyclodextrin cavity. The metallocyclodextrin systems that function as wires are distinguished by the controlled assembly of transition metal polypyridine and metalloporphyrin units. These units have inherent photoactivity that defines the vectorial direction of energy or electron transfer processes through the wire. 相似文献
4.
John R. Beswick W. David Cotterill Muhammad Iqbal Robert Livingstone 《Journal of heterocyclic chemistry》1993,30(3):623-626
Reaction between some naphtho[2,1-b]pyrans and 1,1-diphenylethene affords 9,9-diphenyl-1,9,10,10a-tetrahydro-2H-phenaleno[1,9-bc]pyrans. 相似文献
5.
Grace‐Ann M. Lobo Sneha A. Chitre Spandan M. Rathod Robert B. Smith Ray Leslie Callum Livingstone James Davis 《Electroanalysis》2007,19(24):2523-2528
The exploitation of 2‐bromo‐1,4‐naphthoquinone (NQBr) as a selective redox label for the determination of reduced thiol functionalities (RSH) has been investigated. The system is selective for RSH functionality, giving distinct voltammetric signals for glutathione and cysteine but can also be adapted for broad spectrum thiol detection. Ion chromatographic protocols based on conductimetric detection enable total RSH analysis (protein and monomolecular moieties) within human plasma. Bromide released through the reaction can be easily quantified and integrated within normal IC measurements. The efficacy of the approach has been assessed and the response validated through comparison with the standard colorimetric technique. 相似文献
6.
Summary The mass spectra of sixty lanthanide chelates of the fluorinated -diketones RC(OH)=CHCOCF3 (R=2-theonyl,p-BrC6H4,m-MeC6H4,o-MeC6H4, and Bu-t) have been obtained. The mass spectra were essentially similar, in contrast to those found ford-block transition metal chelates. Valency change from 3 to 2 occurred with samarium (4f
5), europium (4f
6), thulium (4f
12), and ytterbium (4f
13); the intensity of the Met(II)-containing peaks varied: Eu Sm > Yb > Tm, reflecting the decreasing tendency of these lanthanides to display bivalency. Valency change from 4 to 3 was observed with cerium (4f1) but not with terbium (4f8).Part II,Transition Met. Chem., 9, 423 (1984). 相似文献
7.
8.
Luke Green Keith Livingstone Dr. Sophie Bertrand Dr. Simon Peace Dr. Craig Jamieson 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(65):14866-14870
A range of 1,3,4-oxadiazoles have been synthesized using a UV-B activated flow approach starting from carboxylic acids and 5-substituted tetrazoles. The application of UV light represents an attractive alternative to the traditional thermolytic approach and has demonstrated comparable efficiency and versatility, with a diverse substrate scope, including the incorporation of highly substituted amino acids. 相似文献
9.
Tetko IV Aksenova TI Volkovich VV Kasheva TN Filipov DV Welsh WJ Livingstone DJ Villa AEP 《SAR and QSAR in environmental research》2000,11(3-4):263-280
This article presents a self-organising multilayered iterative algorithm that provides linear and non-linear polynomial regression models thus allowing the user to control the number and the power of the terms in the models. The accuracy of the algorithm is compared to the partial least squares (PLS) algorithm using fourteen data sets in quantitative-structure activity relationship studies. The calculated data show that the proposed method is able to select simple models characterized by a high prediction ability and thus provides a considerable interest in quantitative-structure activity relationship studies. The software is developed using client-server protocol (Java and C++ languages) and is available for world-wide users on the Web site of the authors. 相似文献
10.
Brian Hudson David J. Livingstone Elizabeth Rahr 《Journal of computer-aided molecular design》1989,3(1):55-65
Summary Pattern recognition methods, particularly the unsupervised learning techniques, are well suited for the preliminary analysis of the large data sets produced by computer chemistry. The use of linear and non-linear display methods for such exploratory analysis are exemplified with the aid of two data sets of biologically active molecules. Advantages and disadvantages of these techniques are discussed. 相似文献