Introduction to machine learning potentials for atomistic simulations.

Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine learning potentials and their practical application to scientific problems. We provide a systematic guide for developing machine learning potentials, reviewing chemical descriptors, regression models, data generation and validation approaches.

Crumbling crystals: on the dissolution mechanism of NaCl in water.

Dissolution of ionic salts in water is ubiquitous, particularly for NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they provide the spatio-temporal resolution that can be difficult to obtain experimentally.

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.

The extent of ion pairing in solution is an important phenomenon to rationalize transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The relative stabilities of the paired and solvent shared states in the PMF and the barrier between them are highly sensitive to the underlying potential energy surface.

The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes.

The nature of ion-ion interactions in electrolytes confined to nanoscale pores has important implications for energy storage and separation technologies. However, the physical effects dictating the structure of nanoconfined electrolytes remain debated. Here we employ machine-learning-based molecular dynamics simulations to investigate ion-ion interactions with density functional theory level accuracy in a prototypical confined electrolyte, aqueous NaCl within graphene slit pores.

Nuclear factor I-C overexpression promotes monocytic development and cell survival in acute myeloid leukemia.

Nuclear factor I-C (NFIC) belongs to a family of NFI transcription factors that binds to DNA through CAATT-boxes and are involved in cellular differentiation and stem cell maintenance. Here we show NFIC protein is significantly overexpressed in 69% of acute myeloid leukemia patients. Examination of the functional consequences of NFIC overexpression in HSPCs showed that this protein promoted monocytic differentiation.

The PROCESS 2020 Guideline: Updating Consensus Preferred Reporting Of CasESeries in Surgery (PROCESS) Guidelines.

Introduction: The PROCESS Guidelines were first published in 2016 and were last updated in 2018. They provide a structure for reporting surgical case series in order to increase reporting robustness and transparency, and are used and endorsed by authors, journal editors and reviewers alike. In order to drive forwards reporting quality, they must be kept up to date.

A protocol for wide awake local anaesthetic no tourniquet (WALANT) hand surgery in the context of the coronavirus disease 2019 (COVID-19) pandemic.

There are new and unique challenges to emergency surgery service provision posed by the Coronavirus disease 2019 global pandemic. It is in the best interests of patients for care providers to streamline services where possible to maximise the number of cases that can be performed by limited surgical and anaesthetic teams, as well as minimising patient interactions and admission times to reduce potential spread of the virus. There is evidence that wide awake local anaesthetic no tourniquet (WALANT) hand and upper limb surgery can meet this need in a number of ways, including reduced pre-operative work up, the lack of a need for an anaesthetist or ventilator, shorter inpatient stays and improved cost efficiencies.

Impact of the Coronavirus (COVID-19) pandemic on surgical practice - Part 2 (surgical prioritisation).

The Coronavirus (COVID-19) Pandemic represents a once in a century challenge to human healthcare with over 4.5 million cases and over 300,000 deaths thus far. Surgical practice has been significantly impacted with all specialties writing guidelines for how to manage during this crisis.

Impact of the Coronavirus (COVID-19) pandemic on surgical practice - Part 1.

The Coronavirus (COVID-19) pandemic has resulted in over 4.5 million confirmed cases and over 300,000 deaths. The impact of COVID-19 on surgical practice is widespread, ranging from workforce and staffing issues, procedural prioritisation, viral transmission risk intraoperatively, changes to perioperative practice and ways of working alongside the impact on surgical education and training.

Evidence based management guideline for the COVID-19 pandemic - Review article.

COVID-19 has now been declared a pandemic. To date, COVID-19 has affected over 2.5 million people worldwide, resulting in over 170,000 reported deaths.

Use of Wide-Awake Local Anaesthetic No Tourniquet (WALANT) in upper limb and hand surgery: A systematic review protocol.

Introduction: Wide Awake Local Anaesthetic No Tourniquet (WALANT) technique has been developed to eliminate tourniquet pain during upper limb and hand surgery whilst also improving utilisation of operating theatre time and inpatient stay, however inconclusive data still limits the techniques uptake. Here presents a protocol for a systematic review to collate findings to produce conclusive data on efficacy of WALANT.

Methods: This systematic review will be registered a priori.

World Health Organization declares global emergency: A review of the 2019 novel coronavirus (COVID-19).

An unprecedented outbreak of pneumonia of unknown aetiology in Wuhan City, Hubei province in China emerged in December 2019. A novel coronavirus was identified as the causative agent and was subsequently termed COVID-19 by the World Health Organization (WHO). Considered a relative of severe acute respiratory syndrome (SARS) and Middle East respiratory syndrome (MERS), COVID-19 is caused by a betacoronavirus named SARS-CoV-2 that affects the lower respiratory tract and manifests as pneumonia in humans.