Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data by Valsson, Í, Warren, MT, Deane, CM, Magarkar, A, Morris, GM, Biggin, PC

“…Machine learning offers great promise for fast and accurate binding affinity predictions. However, current models lack robust evaluation and fail on tasks encountered in (hit-to-) lead optimisation, such as ranking the binding affinity of a congeneric series of ligands, thereby limiting their application in drug discovery. …”

Hodge theory and its applications to molecular data analysis by Koh, Ronald Joon Wei

“…Nevertheless, there are currently many methods to call TADs, all of which are not based on a rigorous topological mathematical model. …”
Get full text

Conformational landscape of the epidermal growth factor receptor kinase reveals a mutant specific allosteric pocket by Kannan, Srinivasaraghavan, Venkatachalam, Gireedhar, Lim, Hong Hwa, Surana, Uttam, Verma, Chandra

“…[Nature, 2016, 534, 129–132] reported a small molecule inhibitor (called EAI045) that binds at an allosteric pocket, does not compete with ATP and displays high potency and selectivity towards certain activating mutants (L858R, T790M, L858R/T790M) of EGFR, with IC50 values ranging from 3 nM to 49 nM. …”
Get full text
Get full text

Structural and mechanistic insights into the Rel protein of Mycobacterium tuberculosis by Singal, Bharti

“…The NMR spectroscopy titration experiments with branched chain amino acids revealed the specific binding of valine to the MtRel ACT and showed structural rearrangement upon valine binding. …”
Get full text

Targeting NAPE-PLD: assessing its potential in the fight against malaria by Goh, Xiu Ling

“…Malaria remains a major global challenge with increasing artemisinin-resistant Plasmodium falciparum. This calls for an increased need for discovering novel ring-stage drug targets. …”
Get full text

Crack healing in reactive MgO-slag system via bacteria induced carbonate precipitation by Zheng, Yanying

“…In the Concrete industry, the most widely used binding ingredient for concrete, portland cement (PC), is accountable for around 8% of global anthropogenic carbon dioxide (CO2) emissions. …”
Get full text

Conformational changes involved in signal transduction in avian cryptochromes by Gehrckens, AS

“…</p> <p>Finally, by mapping conformational changes found in molecular dynamics simulations onto changes observed in a previous HDX-MS data set on the <em>Drosophila</em> cryptochrome, a few gaps left by the incomplete coverage of the current experimental data were filled by acquiring information on the phosphate-binding loop and the protrusion motif, two regions which have also been found to undergo light-induced structural changes for the avian cryptochromes investigated. …”

Three-component Friedel-Crafts-type difunctionalization of ynamides with (hetero)arenes and iodine(iii) electrophile by Kikuchi, Jun, Nagata, Toya, Ito, Shingo, Yoshikai, Naohiko

Get full text

Structure and protein recognition of G-quadruplexes by Ngo, Khac Huy

“…G-rich oligonucleotides can adopt non-canonical secondary structures called G-quadruplexes (G4s) which are biologically relevant and found in applications and nanotechnology. …”
Get full text

The Mark of Cain: The crime of terrorism in times of armed conflict as interpreted by the Court of Appeal of England and Wales in R v. Mohammed Gul by Coco, A

“…On 22 February 2012, the Court of Appeal of England and Wales was called on to interpret the definition of the crime of terrorism as contained in relevant United Kingdom (UK) legislation. …”

Investigation of charge transport in nanofiber based solar cells by Sabba Dharani

“…Electrochemical impedance spectroscopy (EIS) measurements indicated that the resultant photoanodes had better charge collection as a consequence of improved charge transport and recombination dynamics compared to previous reports of photoanodes prepared by grinding electrospun nanofibers or by using nanoparticles. …”
Get full text

Theoretical Modelling and Facile Synthesis of a Highly Active Boron-Doped Palladium Catalyst for the Oxygen Reduction Reaction by Vo Doan, Tat Thang, Wang, Jingbo, Poon, Kee Chun, Tan, Desmond Chun Long, Khezri, Bahareh, Webster, Richard David, Su, Haibin, Sato, Hirotaka

“…Our theoretical modelling reveals that B-doped Pd (Pd-B) weakens the absorption of ORR intermediates with nearly optimal binding energy by lowering the barrier associated with O2 dissociation, suggesting Pd-B should be highly active for ORR. …”
Get full text
Get full text

Identification of RNA-Tis11b complexes in activated B cells. by Tang, Ngang Heok.

“…A type of RBPs, called 12-O-tetradecanoylphorbol-13-acetate (TPA) inducible sequence (TIS11) family members (Tis11, Tis11b and Tis11d), can bind to AU-rich elements (AREs) in 3’-untranslated region (3’ UTR) of mRNAs. …”
Get full text

Investigating viral glycosylation pathways for drug and vaccine development by Brun, J

“…Compounds of a global anti-COVID-19 effort called the “Moonshot project” targeting the main protease of SARS-CoV-2 were also screened and promising compounds were progressed further to produce a specific direct-acting SARS-CoV-2 antiviral compound. …”

Integration of an Aptamer-Based Signal-On Probe and a Paper-Based Origami Preconcentrator for Small Molecule Biomarkers Detection by Lee, Na E., Hong, Ji H., Lee, Seungmin, Yoo, Yong K., Kim, Kang H., Park, Jeong S., Kim, Cheonjung, Yoon, Junghyo, Yoon, Dae S., Lee, Jeong H.

“…However, detecting small molecules such as cortisol using LFAs is challenging due to limited binding sites and weak signal generation. Here, we report the development of cortisol-specific aptamer-based probes and a paper-based origami preconcentrator (POP) to amplify the probe signal. …”
Get full text

YAP-DKK1 axis restricts regeneration to the isthmus of the human gastric glands by Zagami, C

“…</p> <p>The human stomach is organised into epithelial invaginations called gastric glands. While tissue damage can trigger regeneration at the gland base, in healthy conditions, stem cell activity is restricted to an anatomical niche called the isthmus. …”

Optical properties of semi-conductive MXene Sc2COx, CsPbBr3 nanoplatelets and quantum dots by Chen, Qiran

“…For any given NPL with a certain thickness, there is a slight blue shift in the peak position of optical gain as the carrier density increases because of band filling effect. The maximum optical gain of thinner NPLs needs higher carrier density to reach saturation. …”
Get full text

Investigating cofactor transfer for a B₁₂-dependent enzyme by Duong, Alexander T.

“…MCM relies on two other proteins, a G-protein metallochaperone called methylmalonic aciduria type A protein (MMAA) and a protein called adenosyltransferase (ATR), to load and off-load cofactor. …”
Get full text
Get full text

Co-translational integration of the light harvesting complex II and its associated pigments into polymeric membranes by Zapf, Thomas

“…Fluorescence measurements of purified proteopolymersomes indicate successful binding of pigments to the proteins within this new environment. …”
Get full text

Part I : Peptide functionalized materials for gram-negative bacteria targeted PDT and LPS sensing. Part II : Small peptide and membrane lipid based self-assembled nanostructures fo... by Liu, Fang

“…Generally, Gram-negative bacterial pathogens have additional outer membranes mainly composed of highly conserved and unique lipopolysaccharide (LPS) molecules, which serve as permeability barriers to prevent the cell bodies from toxic antimicrobial molecules1-2 including many photosensitizers, which have been successfully used in photoinactivation of Gram-positive strains.3-4 Furthermore, LPS, a potent inducer to human innate immune systems, hence called endotoxin, is now primarily responsible for sepsis associated with the infections of Gram-negative pethogens.5-6 Therefore, the most promising strategy is use of LPS neutralizing peptide as the binding ligand to deliver antibacterial agents meanwhile minimize the side effects.7 The first objective of the research in part I is the design and synthesis of photosensitizer-peptide conjugates for multivalent targeted cellular imaging and photodynamic inactivation (PDI) against Gram-negative bacterial strains. …”
Get full text