Dr R. H. R. White comments

White, Rebecca

doi:10.1136/adc.53.7.606

Cited by 12 publications

(24 citation statements)

References 1 publication

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“…47,48 However, the conjugate gradient is carried out with all variables on an equal footing: that is, treating them all as if they were Cartesian coordinates. We have managed to refine this treatment in some cases, 49 and will report more fully in a later publication.…”

Section: Real-coded Genetic Algorithmmentioning

confidence: 99%

“…͑This rate is rather sensitive to the parameters chosen for the CG routine, and will be discussed in a separate publication. 49 ͒ The data shown here are for the individual which relaxed to the lowest potential energy in the zeroth generation. Once the CG routine reports that no improvement has been made according to the FTOL tolerance criterion, the individual is considered fully relaxed.…”

Section: B Real-coded Genetic Algorithm "Sfmga…mentioning

confidence: 99%

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A study of genetic algorithm approaches to global geometry optimization of aromatic hydrocarbon microclusters

White

Niesse

Mayne

1998

The Journal of Chemical Physics

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Articles you may be interested inStructural optimization of molecular clusters with density functional theory combined with basin hopping J. Chem. Phys. 137, 134106 (2012); 10.1063/1.4755994The structure of 4-methylphenol and its water cluster revealed by rotationally resolved UV spectroscopy using a genetic algorithm approach J. Chem. Phys. 123, 044304 (2005); 10. 1063/1.1961615 Global optimization analysis of water clusters ( H 2 O ) n (11n13) through a genetic evolutionary approach Global geometry optimization of silicon clusters using the space-fixed genetic algorithm -, three-, and four-level systems using a genetic algorithm approachWe have carried out potential energy minimization calculations on benzene, naphthalene, and anthracene clusters using model potential energy functions. The primary purpose was to examine several techniques which use concepts from the field of genetic algorithms ͑GA͒. In particular, we compared the ''traditional GA'' in which the variables of the problem are coded into binary and genetic operations performed on these, and recent methods which use real-valued variables. Our primary technique, the ''space-fixed modified GA'' ͑SFMGA͒, also uses a conjugate gradient descent on the geometries generated by the GA. Our results show the convergence to the global minimum is greatly improved by the use of the descent minimization. In fact, it appears unlikely that the traditional GA's are useful for any but the very simplest clusters. We have also compared the SFMGA with simulated annealing ͑SA͒ and Wales and Doye's recent basin-hopping ͑BH͒ technique. We find our method to be superior to SA, and comparable to BH.

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Section: Real-coded Genetic Algorithmmentioning

confidence: 99%

Section: B Real-coded Genetic Algorithm "Sfmga…mentioning

confidence: 99%

A study of genetic algorithm approaches to global geometry optimization of aromatic hydrocarbon microclusters

White

Niesse

Mayne

1998

The Journal of Chemical Physics

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“…[150][151][152][153][154] When the aminoquinone moiety is blocked (as in azastreptonigrin) the anticancer activity is lost. [150][151][152][153][154] When the aminoquinone moiety is blocked (as in azastreptonigrin) the anticancer activity is lost.…”

Section: Mechanisms Of Actionmentioning

confidence: 99%

Understanding cancer and the anticancer activities of naphthoquinones – a review

2015

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The non-communicable disease, cancer, is one of the major causes of death across the world and is forecast to increase by 75% to reach close to 25 million cases over the next two decades. Radiotherapy and surgical approaches have been unsuccessful in controlling the incidence of most cancers. The development of chemotherapeutic strategies involving novel small molecule antitumour agents has therefore been the focus area of cancer chemotherapy for several decades as another strategy to combat and control the incidence of cancer. Many natural products as well as several synthetic drugs have a naphthoquinone chromophore. The anticancer activities of naphthoquinones have been the focus of much research to discover novel anticancer agents. The naturally occurring 1,2-naphthoquinone-based compound, ß-Lapachone (ARQ 761), is currently being assessed for its anti-tumour activity against advanced solid tumours. This review describes the most recent applications of naphthoquinones and their derivatives in cancer drug discovery. The biology relevant to the design of novel naphthoquinone anticancer agents is also discussed. Furthermore, the discussion of the biology will contribute to understanding cancer as well as the applications of naphthoquinones as anticancer agents.

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“…Whereas sphingosine originates in the condensation of serine with a fatty acid followed by reduction and dehydrogenation, labeling studies with deuterated amino acids suggest that the capnine base is biosynthesized via the condensation of a fatty acyl-CoA with cysteic acid. 11 …”

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confidence: 99%

Synthesis of the Rosette-Inducing Factor RIF-1 and Analogs

et al. 2014

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Studies on the origin of animal multicellularity have increasingly focused on one of the closest living relatives of animals, the choanoflagellate Salpingoeca rosetta. Single cells of S. rosetta can develop into multicellular rosette-shaped colonies through a process of incomplete cytokinesis. Unexpectedly, the initiation of rosette development requires bacterially produced small molecules. Previously, our laboratories reported the planar structure and femtomolar rosette-inducing activity of one rosette-inducing small molecule, dubbed rosette-inducing factor 1 (RIF-1), produced by the Gram-negative Bacteroidetes bacterium Algoriphagus machipongonensis. RIF-1 belongs to the small and poorly explored class of sulfonolipids. Here, we report a modular total synthesis of RIF-1 stereoisomers and structural analogs. Rosette-induction assays using synthetic RIF-1 stereoisomers and naturally occurring analogs defined the absolute stereochemistry of RIF-1 and revealed a remarkably restrictive set of structural requirements for inducing rosette development.

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Dr R. H. R. White comments

Cited by 12 publications

References 1 publication

A study of genetic algorithm approaches to global geometry optimization of aromatic hydrocarbon microclusters

A study of genetic algorithm approaches to global geometry optimization of aromatic hydrocarbon microclusters

Understanding cancer and the anticancer activities of naphthoquinones – a review

Synthesis of the Rosette-Inducing Factor RIF-1 and Analogs

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