1,975 Works

The regulation of oxidative stress in the development of drug resistance in the treatment of breast cancer

Man Hong Leung
Breast cancer is the most common type of female cancer. Reactive oxygen species (ROS) plays an important role in regulating signaling pathways that control cell survival and cell proliferation. Oxidative stress refers to the imbalance between ROS generation and ROS elimination. A number of chemotherapeutic drugs, such as taxanes, platinum compounds and anthracyclines trigger cell death via induction of oxidative stress. Development of drug resistance in cancer is associated with the adaptive response to oxidative...

PhO radical, Def2-TZVPPD/SCRF=DCM, G = -306.778360

Henry Rzepa
Gaussian Calculation

TISQOE Hf-O (-2)

Henry Rzepa
Gaussian Calculation

TISQOE W-O(2+)

Henry Rzepa
Gaussian Calculation

GAJYIC, NBO = quad, 1-20

Henry Rzepa
Gaussian Calculation

Spivey, hydroxylamine, TS with H2O O to N H G = -938.815365

Henry Rzepa
Gaussian Calculation

MPV 1 + adamantyl, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF Reactant, G = -1944.737849

Henry Rzepa
Gaussian Calculation

A suggestion for a molecule with a M⩸C quadruple bond with trigonal metal coordination.

Henry Rzepa
Gaussian Calculation

Ni(+)C trigonal, quad pinned back

Henry Rzepa
Gaussian Calculation

Bayesian latent feature modelling for unstructured data

Xinyu Zhang
Bayesian latent mixture modelling can be applied to a wide range of applications such as natural language processing, image classification, social network analysis and bioinformatics. The idea is to infer the structural relationships in data through unobserved features, which provide a low-dimensional representation of data for different tasks. Posterior inference is computationally expensive since the number of hidden parameters increases with the size of the data set. Also, model parameters are not identifiable because likelihood...

Polycentric water resources assessment and governance in data-scarce regions

Charles Zogheib
Achieving the Sustainable Development Goal (SDG) 6 is a major challenge as ensuring sustainable and universal access to water faces considerable demographic and climatological uncertainties. Limited data on water availability and water use is a key impediment to evidence- based decision making. Emerging hydrological monitoring technologies as well as improved modelling tools offer an opportunity to bridge this gap. However, hydrological evidence is not always perceived as conducive to sustainable water resources management and governance....

Py-CC-OPh 1,1-substitution, Def2-TZVPPD, SCRF=DCM, G = -631.026556

Henry Rzepa
Gaussian Calculation

Ar2S-CC-OPh 1,2 G = -1242.959748

Henry Rzepa
Gaussian Calculation

The selective and sensitive detection of protein biomarkers using aptamer-based nanosensors

Benjamin James Edwards
A multitude of diseases are known to have specific biomarkers yet detection with high specificity and selectivity remains highly challenging. For example, single molecule-based fluorescence techniques while highly sensitive, requires labelling with expensive fluorescent tags, as well as recognition elements (e.g. antibodies) if detection is to be carried out in complex solutions. Such labelling compromises the biophysical properties of the analyte likely resulting in altered aggregation. To address these limitations, the PhD project aimed to...

Me2O-CC 1,1-dimerisation, G = -461.925740, DG = 23.7 IRC

Henry Rzepa
Gaussian Calculation

The small-molecule antiviral compound Molnupiravir: an exploration of its tautomers.

Henry Rzepa
Gaussian 16 calculations

Me TS1 (6)

Natnicha Limpaitoon
TS1, b3lyp+GD3BJ/Def2-SVPP, SCRF=THF, ΔG = -1594.918557, ΔΔG = 8.37, ΔΔΔG = 1.72

TS1 (Ad = equatorial in the six-membered ring transition state)

Natnicha Limpaitoon
Ad = equatorial in the six-membered ring transition state

Section 5 DFT Ground States

Zoe Jeffers
log files for wB97XD/DGTZVP ground state optimisation of 6C-15C and 6E-15E.

Stochastic geometric mechanics for fluid modelling and MCMC

So Takao
Geometric mechanics is a mathematical discipline that aims to tie various aspects of classical and quantum mechanics together using differential geometry. %uses differential geometry as a unifying principle for classical mechanics. Beyond the profound beauty of the theory, it has revolutionsed the way we think about physics. Two important processes however, are not treated traditionally in the framework. These are: noise and dissipation. Indeed, real world dynamical systems such as the weather are inherently noisy...

Exploring methods of air pollution exposure and intake in active populations

Juan Pablo Orjuela Mendoza
Ambient air pollution epidemiological studies are based on limited data on outdoor concentration at residential address neglecting people’s daily activities and how these influence the actual concentrations they are exposed to or how much of a pollutant is inhaled. The research presented here deals with such omission exploring methodologies that account for people’s activity patterns to model personal exposure concentrations and daily inhaled doses of air pollutants. Three models are presented: First, a model based...

Investigating the telomeric proteome that maintains telomere stability during the cell cycle and DNA replication stress

Roser González Franco
Telomeres are specialised nucleoprotein structures that are essential for genome stability and cell survival. Despite their protective role, telomeres pose a challenge to the replisome machinery and may present gaps or breaks in mitosis characteristic of fragile sites. Here, I assess the role of the structure specific endonucleases (SSEs) MUS81 and GEN1 in the resolution of DNA replication intermediates at telomeres. Preliminary data reveals the importance of both nucleases in telomere replication and that GEN1...

Securing technology-critical metals for Britain

Allan Walton, Paul Anderson, Gavin Harper, Vicky Mann, John Beddington, Andy Abbott, Andrew Bloodworth, Dave OudeNijeweme, Emma Schofield, Frances Wall, Neil Glover, Rob Chaddock, Robert Gross, Robert Lee, Robin Grimes, Rupert Lewis, Vernon Gibson, Paul McGuiness & Romana Ogrin

Stochastic geometric mechanics of thermal ocean dynamics

Erwin Luesink
Geometric mechanics is a mathematical framework for investigating dynamical systems arising from Lie group invariant variational principles. An important area where the theory of geometric mechanics is useful is geophysical fluid dynamics. Conservation laws arise naturally in this framework and can be used to classify the structure of fluid models. In this work a hierarchy of models for thermal ocean dynamics is derived within the framework of stochastic geometric mechanics. The ocean models in this...

Deep face tracking and parsing in the wild

Yiming Lin
Face analysis has been a long-standing research direction in the field of computer vision and pattern recognition. A complete face analysis system involves solving several tasks including face detection, face tracking, face parsing, and face recognition. Recently, the performance of methods in all tasks has significantly improved thanks to the employment of Deep Convolutional Neural Networks (DCNNs). However, existing face analysis algorithms mainly focus on solving facial images captured in the constrained laboratory environment, and...

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