Farran Technology (Ireland)

Enzyme-substrate interactions are essential to both biological processes and industrial applications. Advanced machine learning techniques have significantly accelerated biocatalysis research, revolutionizing the prediction of biocatalytic activities and facilitating the discovery of novel biocatalysts. However, the limited availability of data for specific enzyme functions, such as conversion efficiency and stereoselectivity, presents challenges for prediction accuracy. In this study, we developed BioStructNet, a structure-based deep learning network that integrates both protein and ligand structural data to capture the complexity of enzyme-substrate interactions. Benchmarking studies with different algorithms showed the enhanced predictive accuracy of BioStructNet. To further optimize the prediction accuracy for the small data set, we implemented transfer learning in the framework, training a source model on a large data set and fine-tuning it on a small, function-specific data set, using the CalB data set as a case study. The model performance was validated by comparing the attention heat maps generated by the BioStructNet interaction module with the enzyme-substrate interactions revealed from molecular dynamics simulations of enzyme-substrate complexes. BioStructNet would accelerate the discovery of functional enzymes for industrial use, particularly in cases where the training data sets for machine learning are small.

Lipoproteins are essential for bacterial survival. Bacterial lipoprotein biosynthesis is accomplished by sequential modification by three enzymes in the inner membrane, all of which are emerging antimicrobial targets. The X-ray crystal structure of prolipoprotein diacylglyceryl transferase (Lgt) and apolipoprotein N-acyl transferase (Lnt) has been reported. However, the mechanisms of the post-translational modification catalyzed by these enzymes have not been understood. Here, we studied the mechanism of the transacylation reaction catalyzed by Lgt, the first enzyme for lipoprotein modification using molecular docking, molecular dynamics, and quantum mechanics/molecular mechanics (QM/MM) calculations. Our results suggest that Arg143, Arg239, and Glu202 play a critical role in stabilizing the glycerol-1-phosphate head group and activating the glycerol C3-O ester bond of the phosphatidylglycerol (PG) substrate. With PG binding, the opening of the L6-7 loop mediated by the highly conserved Arg236 residue as a gatekeeper is observed, which facilitates the release of the modified lipoprotein product, as well as the entry of another PG substrate. Further QM/MM studies revealed that His103 acts as a catalytic base to abstract a proton from the cysteine residue of the preproliprotein, initiating the diacylglyceryl transfer from PG to preprolipoprotein. This is the first study on the mechanism of lipoprotein modification catalyzed by a post-translocational processing enzyme. The transacylation mechanism of Lgt would shed light on the development of novel antimicrobial therapies targeting the challenging enzymes involved in the post-translocational modification pathway of lipoproteins.

To report on an analysis on the concept of 'readiness for hospital discharge'. No uniform operational definition of 'readiness for hospital discharge' exists in the literature; therefore, a concept analysis is required to clarify the concept and identify an up-to-date understanding of readiness for hospital discharge. Clarity of the concept will identify all uses of the concept; provide conceptual clarity, an operational definition and direction for further research. Literature review and concept analysis. A review of literature was conducted in 2016. Databases searched were: Academic Search Complete, CINAHL Plus with Full Text, PsycARTICLES, Psychology and Behavioural Sciences Collection, PsycINFO, Social Sciences Full Text (H.W. Wilson) and SocINDEX with Full Text. No date limits were applied. Identification of the attributes, antecedents and consequences of readiness for hospital discharge led to an operational definition of the concept. The following attributes belonging to 'readiness for hospital discharge' were extracted from the literature: physical stability, adequate support, psychological ability, and adequate information and knowledge. This analysis contributes to the advancement of knowledge in the area of hospital discharge, by proposing an operational definition of readiness for hospital discharge, derived from the literature. A better understanding of the phenomenon will assist healthcare professionals to recognize, measure and implement interventions where necessary, to ensure patients are ready for hospital discharge and assist in the advancement of knowledge for all professionals involved in patient discharge from hospital.

We demonstrate that front-of-screen targeting on mobile phones can be predicted from back-of-device grip manipulations. Using simple, low-resolution capacitive touch sensors placed around a standard phone, we outline a machine learning approach to modelling the grip modulation and inferring front-of-screen touch targets. We experimentally demonstrate that grip is a remarkably good predictor of touch, and we can predict touch position 200ms before contact with an accuracy of 18mm.

To explore relatives' involvement in the care of older adults admitted to residential settings. A qualitative approach using semi-structured interviews was adopted. Data were analysed using content thematic analysis. Content thematic analysis revealed that participants experienced a change in role when their relatives were admitted to residential care. Three major themes emerged: family involvement, family-centred care, and communication. The importance of communicating with staff was emphasised by relatives. The transition from home to residential care is a challenging time for residents and families. Nurses need to communicate with families and adopt a collaborative, integrated approach to care.

Thermal stimulation is a rich, emotive and salient feedback channel that is well suited to HCI, but one that is yet to be fully investigated. Thermal feedback may be suited to environments that are too loud for audio or too bumpy for vibrotactile feedback. This paper presents two studies into how well users could detect hot and cold stimuli presented to the fingertips, the palm, the dorsal surface of the forearm and the dorsal surface of the upper arm. Evaluations were carried out in static and mobile settings. Results showed that the palm is most sensitive, cold is more perceivable and comfortable than warm and that stronger and faster-changing stimuli are more detectable but less comfortable. Guidelines for the design of thermal feedback are outlined, with attention paid to perceptual and hedonic factors.

The use of millimetre-wave imaging to identify threat objects such as guns and bomb material concealed on the person is well documented. However, the technology has been hindered by the performance and cost barriers typically associated with imaging at mm-wave frequencies. A novel scanning technique that minimises the receiver count while operating at very high efficiency levels has made it possible to build a cost-effective and high-performance mm-wave imager that can make security screening a commercial reality. The imager design allows for either passive or active operation and its compact form factor is suitable for practical installation in security channel situations. The uses of this technology include portal screening of personnel for high-resolution imaging of concealed threat objects or longer distance surveillance type monitoring of checkpoints and crowds. This presentation details the use of the imager in an active configuration to observe a checkpoint or crowd scene at stand-off distances of up to 50 metres. Target objects to be detected are the hidden metal components associated with suicide bomb constructions. A typical bomb consists of several explosive filled pipes strapped to the body or clusterings of small metallic objects embedded in explosives. Trials at 94GHz have yielded positive results by showing the presence of concealed metallic objects on people at distances of 25 metres. Objects detected have included simulated bomb constructions such as groups of metal pipes and clusters of nuts and bolts. These tests have been conducted using a Gunn based CW source and direct detect receiver unit. Further enhancement of the system includes the use of an FMCW front-end configuration.

A broadband MMIC multiplier chain has been designed and fabricated using a 0.13 µm pHEMT process. The chipset consists of two broadband multipliers and two power amplifiers. Excellent performance has been obtained from the MMICs, which are targeted at emerging applications in W-band requiring millimetre-wave power over a broad frequency range.

Abstract Normal phase HPLC methodology was utilised to obtain separation of (±)-1-(4-bromophenyl)ethylamine and (±)-1-(1-Naphthyl)ethylamine on a 3,5- dinitrobenzoyl-(S)-Leucine Pirkle type chiral stationary phase (CSP). A proposed retention mechanism (based on a three point interaction model) is outlined where the key interaction is steric attraction/repulsion between aryl groups on the solutes and the (S) Leucine group on the CSP.

A cooled Schottky barrier diode heterodyne receiver has been constructed for operation at 900GHz. A corner cube mixer and a miniature closed cycle cooler were used. The double sideband receiver noise temperature at 890GHz was 15300K, with corresponding Tmxr = 7700K and Lmxr = 18.0dB, and operating under LO-starved conditions.