A5009492636- Lipid Membrane Structure and Behavior
- Spectroscopy and Quantum Chemical Studies
- Surfactants and Colloidal Systems
- Protein Structure and Dynamics
- Medical Imaging Techniques and Applications
- Antimicrobial Peptides and Activities
- Medical Image Segmentation Techniques
- Force Microscopy Techniques and Applications
- Advanced Radiotherapy Techniques
- Electrostatics and Colloid Interactions
- Lung Cancer Diagnosis and Treatment
- Theoretical and Computational Physics
- Molecular Junctions and Nanostructures
- Nanopore and Nanochannel Transport Studies
- Block Copolymer Self-Assembly
- Adhesion, Friction, and Surface Interactions
- Biochemical and Structural Characterization
- Radiomics and Machine Learning in Medical Imaging
- Medical Imaging and Analysis
- Stochastic processes and statistical mechanics
- Machine Learning in Materials Science
- Chemical Synthesis and Analysis
- Protein Interaction Studies and Fluorescence Analysis
- Advanced X-ray and CT Imaging
- Molecular spectroscopy and chirality
King's College London
2016-2025
King's College School
2020-2025
Klinikum Bremen-Mitte
2014-2023
Technical University of Darmstadt
2022
Philips (Germany)
2012-2021
Transnational Press London
2018-2020
University of Michigan
1998-2020
University of Oxford
2016-2019
Faculty of 1000 (United Kingdom)
2019
Tokyo Institute of Technology
2018
EMPIRE10 (Evaluation of Methods for Pulmonary Image REgistration 2010) is a public platform fair and meaningful comparison registration algorithms which are applied to database intrapatient thoracic CT image pairs. Evaluation nonrigid techniques nontrivial task. This compounded by the fact that researchers typically test only on their own data, varies widely. For this reason, reliable assessment different has been virtually impossible in past. In work we present results launch phase...
Extensive Monte-Carlo simulations were performed to study bond percolation on the simple cubic (s.c.), face-centered (f.c.c.), and body-centered (b.c.c.) lattices, using an epidemic kind of approach. These provide very precise values critical thresholds for each lattices: pc(s.c.) = 0.248 812 6(5), pc(f.c.c.) 0.120 163 5(10), pc(b.c.c.) 0.180 287 5(10). For p close pc, results follow expected finite-size scaling behavior, with Fisher exponent $tau$ (2.189(2)), correction $omega$ (0.64(2)),...
Precise values for the critical threshold three-dimensional “Swiss cheese” continuum percolation model have been calculated using extensive Monte Carlo simulations. These simulations used a growth algorithm and memory blocking scheme similar to what we previously in lattice percolation. The yield value number density nc=0.652 960±0.000 005, which confirms recent work but extends precision by two significant figures.
Molecular dynamics simulations are now widely used to study emergent phenomena in lipid membranes with complex compositions. Here, we present LiPyphilic—a fast, fully tested, and easy-to-install Python package for analyzing such simulations. Analysis tools LiPyphilic include the identification of cholesterol flip-flop events, classification local environments, degree interleaflet registration. is both force field- resolution-agnostic, by using powerful atom selection language MDAnalysis, it...
All-atom molecular dynamics simulations have been used to investigate the adsorption of low weight hyaluronic acid lipid membranes. We determined interactions that govern three different molecules (0.4, 3.8 & 15.2 kDa) bilayers are representative surface-active phospholipid found in synovial joints. both direct hydrogen bonds and water-mediated with headgroups play a key role binding bilayer. The become increasingly important stabilising adsorbed as increases. also observe redistribution...
Abstract Lipid peroxidation is a process which key in cell signaling and disease, it exploited cancer therapy the form of photodynamic therapy. The appearance hydrophilic moieties within bilayer’s hydrocarbon core will dramatically alter structure mechanical behavior membranes. Here, we combine viscosity sensitive fluorophores, advanced microscopy, X-ray diffraction molecular simulations to directly quantitatively measure structural viscoelastic properties, correlate these with atomistic...
The structure and elastic moduli of end-cross-linked poly(dimethylsiloxane) (PDMS) networks are studied using molecular dynamics (MD). systems consist 2000 PDMS chains length 20 monomers 1000 40 with varying amounts cross-linker molecules. formed dynamically within the MD simulations. Starting from an equilibrated melt, tetrakis(dimethylsiloxy)silane cross-linkers attached randomly to a fraction chain ends. When free end comes short capture distance unsaturated cross-linker, bond is between...
We present the results of massively parallel molecular dynamics simulations aimed at understanding nanotribological properties alkylsilane self-assembled monolayers (SAMs) on amorphous silica. In contrast to studies with opposing flat plates, as found in bulk simulation literature, we use a model system realistic AFM tip (radius curvature ranging from 3 30 nm) contact SAM-coated silica substrate. compare differences response between systems which chains are fully physisorbed, chemisorbed,...
Silica is one of the most widely used inorganic materials in experiments and applications involving aqueous solutions biomolecules, nanoparticles, etc. In this paper, we construct a detailed atomistic model silica interface that captures essential experimentally known properties interface. We then perform all-atom molecular dynamics simulations nanochannel subjected to either an external pressure or electric field provide description ionic transport both electro-osmotic flow streaming...
The interaction of antimicrobial peptides (AMPs) with the inner membrane Gram-negative bacteria is a key determinant their abilities to exert diverse bactericidal effects. Here we present molecular level understanding initial target for two cationic α-helical AMPs that share structural similarities but have ten-fold difference in antibacterial potency towards bacteria. binding and insertion from solution pleurocidin or magainin 2 membranes representing bacteria, comprising mixture 128...
The only way to visually observe cellular viscosity, which can greatly influence biological reactions and has been linked several human diseases, is through viscosity imaging. Imaging allowed the mapping of in cells, next frontier targeted imaging organelles their microenvironments. Here we present a fluorescent molecular rotor/FLIM framework image both organellar membrane fluidity, using combination chemical targeting organelle extraction. For demonstration, matrix fluidity mitochondria,...
Abstract Solid lipid nanoparticles (SLNs) have a crystalline core which is stabilized by interfacial surfactants. SLNs are considered favorable candidates for drug delivery vehicles since their ability to store and release organic molecules can be tailored through the identity of lipids surfactants used. When stored, polymorphic transitions in drug‐loaded lead premature molecules. Significant experimental studies been conducted with aim investigating physicochemical properties SLNs, however,...
We use combined ab initio molecular dynamics (AIMD), grand canonical Monte Carlo, and techniques to study the effect of pore surface chemistry confinement on permeation salt into silica nanopore arrays filled with water. AIMD shows that 11.6 \AA{} diameter hydroxylated pores are relatively stable in water, whereas amine groups functionalized surfaces abstract silanol protons, turning ${\mathrm{NH}}_{3}^{+}$. Free energy calculations using an parametrized force field show strongly attract...
A pulmonary ventilation imaging technique based on four-dimensional (4D) computed tomography (CT) has advantages over existing techniques. However, physiologically accurate 4D-CT not been achieved in patients. The purpose of this study was to evaluate by correlating with emphysema. Emphysematous lung regions are less ventilated and can be used as surrogates for low ventilation. We tested the hypothesis: emphysematous is significantly lower than non-emphysematous regions. Four-dimensional CT...
A novel pulmonary ventilation imaging technique based on four-dimensional (4D) CT has advantages over existing techniques and could be used for functional avoidance in radiotherapy. There are various deformable image registration (DIR) algorithms two classes of metric that can 4D-CT imaging, each yielding different images. The purpose this study was to quantify the variability DIR metrics.4D-CT images were created 12 patients using combinations algorithms, volumetric (DIR(vol)) surface-based...
The authors present a very general integration scheme for simulating realistic dissipative systems with non-Markovian dynamics and colored noise. key is simple, efficient algorithm the memory kernel.