A5020743764- nanoparticles nucleation surface interactions
- Theoretical and Computational Physics
- Polymer Surface Interaction Studies
- Surface and Thin Film Phenomena
- Force Microscopy Techniques and Applications
- Protein purification and stability
- Electronic and Structural Properties of Oxides
- Monoclonal and Polyclonal Antibodies Research
- Gold and Silver Nanoparticles Synthesis and Applications
- Catalytic Processes in Materials Science
- Advanced Chemical Physics Studies
- Crystallization and Solubility Studies
- High Temperature Alloys and Creep
- Nanocluster Synthesis and Applications
- Microstructure and mechanical properties
- Spectroscopy and Quantum Chemical Studies
- Material Dynamics and Properties
- Molecular Junctions and Nanostructures
- Protein Structure and Dynamics
- SARS-CoV-2 and COVID-19 Research
- Fluid Dynamics and Thin Films
- ZnO doping and properties
- Aerogels and thermal insulation
- Hypothalamic control of reproductive hormones
- Protein Interaction Studies and Fluorescence Analysis
University of Strathclyde
2015-2024
Glasgow Life
2018-2019
University of Sheffield
2015
Institute of Physics
2009
Nicolaus Copernicus University
2009
University of Reading
1996-2008
Royal Berkshire Hospital
2008
Ricardo AEA (United Kingdom)
1991-1995
University of Exeter
1992
Research Complex at Harwell
1991
Point defects in metal oxides such as ${\text{TiO}}_{2}$ are key to their applications numerous technologies. The investigation of thermally induced nonstoichiometry is complicated by the difficulties preparing and determining a desired degree nonstoichiometry. We study controlled self-doping adsorption 1/8 1/16 monolayer Ti at (110) surface using combination experimental computational approaches unravel details process oxidation state Ti. Upon Ti, x-ray ultraviolet photoemission...
Molecular details of BSA adsorption on a silica surface are revealed by fully atomistic molecular dynamics (MD) simulations (with 0.5 μs trajectory), supported dynamic light scattering (DLS), zeta potential, multiparametric plasmon resonance (MP-SPR), and contact angle experiments. The experimental theoretical methods complement one another lead to wider understanding the mechanism across range pH 3–9. MD results show how negatively charged at pH7 adsorbs surface, reveal unique orientation...
How proteins adsorb to inorganic material surfaces is critically important for the development of new biotechnologies, since orientation and structure adsorbed impacts their functionality. While it known that many negatively charged readily oxide surfaces, a detailed understanding how this process occurs lacking. In work we study adsorption BSA, an transport protein at physiological conditions, model silica surface also charged. We use fully atomistic molecular dynamics provide noncovalent...
The capture zones for the islands in homogeneous thin-film growth simulations are studied. A complete condensation limit is used of dendritic and circular islands. critical island sizes examined i=1 former i=1,2,3 latter case. It found that show scaling over all conditions substrate coverages In high-temperature (i\ensuremath{\gtrsim}1) regime this leads to themselves, enables a semiempirical functional form derived Voronoi networks be assigned size distribution. low-temperature (i=1) with...
The mechanism of hen egg white lysozyme (HEWL) adsorption on a negatively charged, hydrophilic surface has been studied using atomistic molecular dynamics (MD) simulation. Sixteen 90 ns trajectories provide adequate data to allow detailed description the process be formulated. Two distinct sites have identified. main one is located N,C-terminal protein face and comprises Arg128 (the crucial one), supplemented by Arg125, Arg5, Lys1; minor used accidentally contains only Arg68. Adsorption this...
MD simulations and experiments (MP-SPR, contact angle zeta potential measurements) give a comprehensive overview of HEWL adsorption on silica.
The nucleation of glycine was investigated in supersaturated aqueous solutions exposed to well-controlled fluid shear under isothermal conditions. Shear rates between 25 s–1 and 1000 were studied using Couette capillary flow devices. Induction times obtained from imaging, transmission scattering measurements, or visual monitoring. Great care taken eliminate any seeding order avoid secondary preceding formation first crystals through primary nucleation. observed induction sheared considerably...
Abstract A new description of the growth mechanism for islands in submonolayer film coverage is presented which goes beyond usual mean-field approximations. We show that scaling behaviour observed during heterogeneous simulations explained by existence capture zones each island remain unchanged throughout evolution. These are fact Voronoi polygons centres and so represent departure local environment from average. The relevance range applicability this homogeneous nucleation systems discussed.
Hen egg white lysozyme (HEWL) adsorption on negatively charged, hydrophilic surfaces has been investigated using atomistic molecular dynamics. Analysis of six 20 ns trajectories performed at pH 7 and ionic strength 0.02 M (NaCl) reveals that conformational alterations are required for HEWL adsorption, upon the protein loses some α-helical content. Simulations a few different initial orientations show adsorbs flat surface with an angle between long axis about 45°. The main site is located...
The adsorption of hen egg white lysozyme at a model charged surface is studied using fully atomistic molecular dynamics simulations. simulations are performed over 90 ns time scale which sufficient to observe rotational and translational steps in the process. Electrostatics found play key role guiding protein favorable binding orientation with N,C-terminal face against substrate. However, full immobilization appears only occur through strong interaction Arg128 surface, facilitated by...
Fluorescent gold nanoclusters encapsulated by proteins have attracted considerable attention in recent years for their unique properties as new fluorescence probes biological sensing and imaging.
Protein encapsulated gold nanocluster synthesis within lysozyme proteins results in major changes to the native lysozyme's physicochemical characteristics.
Abstract Numerous monoclonal antibodies have been developed successfully for the treatment of various diseases. Nevertheless, development biotherapeutic is complex, expensive, and time-consuming, to facilitate this process, careful structural analysis beyond antibody binding site required develop a more efficacious antibody. In work, we focused on protein antigens, since they induce largest changes, provide interesting cases compare contrast. The structures 15 anti-protein were analysed...
The growth of islands during thin film deposition is described in terms capture zones that determine the islands' rates. evolution themselves modelled as a fragmentation process when new nucleate, which leads to derivation joint probability distribution island and zone sizes. model shows robust scaling for spontaneous nucleation where critical size i = 0, only weak time dependence 1. solutions correspond well distributions found simulations, yield good quantitative predictions first time.
A number of crystallographic surfaces SnO2 have been modelled on the atomic scale using standard computational techniques. The calculated excess surface energies per unit cell are dominated by electrostatic contribution and ordered in same way as areas cells. In contrast thermodynamic quantity energy area is relaxation does not follow any simple ordering. authors discuss implications these findings for sensor applications oxide.
This article proposes a methodology to calculate the upper boundary of revenue available from storage and time-shifting electrical energy. The inputs mathematical model are discrete time-series market index prices over particular period interest, also specific energy device parameters. By using Monte Carlo based optimisation method, is determined. method explained validated by showing that it finds optimum solution for revenue. In other words, operator could never derive more than this value...
Titanium dioxide is an important photocatalytic material with much activity in modifying it to achieve visible light absorption. Recently, studies targeting the modification of TiO2 metal oxide nano clusters have investigated heterostructures which show potential as new TiO2-based materials absorption and improved activity. Obtaining detailed insights into influence surface on properties will further possibilities for using this approach develop photocatalysts. In paper, we present results...
Single-domain antibodies, known as nanobodies, have great potential biorecognition elements for sensors because of their small size, affinity, specificity, and robustness. However, facile efficient methods nanobody immobilization are sought that retain maximum functionality. Herein, we describe the direct nanobodies on gold by exploiting a modified cysteine strategically positioned at C-terminal end nanobody. The experimental data based secondary ion mass spectrometry, circular dichroism,...
Understanding the binding of chitosan oligomers to surface a chitin nanocrystal is important for improving enzymatic deacetylation and design chitin/chitosan composite films. Here, we study several chito-oligomers (100) an α-chitin crystal using molecular dynamics (MD), steered MD, umbrella sampling. The convergence free energy was carefully considered yielded energies -12.5 -2 kcal mol
The theory of submonolayer thin-film growth has focused on the use mean-field rate equations as analytic support to Monte Carlo simulations. While these give an excellent account certain properties, they are totally inadequate for dealing with distribution island sizes and related scaling properties. reason is neglect spatial fluctuations in theory. A capture zone construction recently been introduced by present authors [Philos. Mag. Lett. 72, 55 (1995); Phys. Rev. B 53, 10 261 (1996)] a way...