Nonadiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation.

In this article, the nonadiabatic excited-state Molecular dynamics (NEXMD) package is linked with the SANDER package, provided by AMBERTOOLS. The combination of these software packages enables the simulation of photoinduced dynamics of large multichromophoric conjugated molecules involving several coupled electronic excited states embedded in an explicit solvent by using the quantum/mechanics/molecular mechanics (QM/MM) methodology. The fewest switches surface hopping algorithm, as implemented in NEXMD, is used to account for quantum transitions among the adiabatic excited-state simulations of the photoexcitation and subsequent nonadiabatic electronic transitions, and vibrational energy relaxation of a substituted polyphenylenevinylene oligomer (PPV3-NO2) in vacuum and methanol as an explicit solvent has been used as a test case.

Why regulation hurts: balancing the need to maintain standards with the mental health impact on public sector professionals.

Robust regulatory scrutiny is an unavoidable and necessary part of professional life for public sector professionals. Inspection and investigation can lead to poor mental health for individuals already working under pressure owing to increased workload and anticipation of poor outcomes. Although good regulation maintains standards and provides accountability to government and the public, regulators must face their obligation to understand the wider impact of their practices on the mental health of those they evaluate.

Developing a coordinated response to chemsex across health, justice and social care settings: expert consensus statement.

Chemsex occurs primarily among gay, bisexual and other men who have sex with men (GBMSM), and there is evidence of a subgroup of users who carry out chemsex-related criminal offences and experience harm. Challenges with chemsex can present to various settings; there are concerns that harm is increasing, including at interfaces between health, social care and criminal justice systems. The UK response to date has lacked a coordinated approach.

Breaking down barriers: promoting journals beyond the page with open access journal clubs.

In 2020, during the early days of the COVID-19 pandemic, the () established a series of free online teaching sessions called Journal Clubs. Their educational purpose is two-fold: (a) to provide junior psychiatrists with a friendly but large-scale platform to evaluate and critically appraise recent articles published in the and (b) to present new research findings in an open and accessible manner. In this paper, we discuss our framework, the challenges we encountered, how the original model is evolving based on feedback from trainees, and tips for success when delivering international online journal clubs.

Mental health at work: societal, economic and health imperatives align; it's time to act.

The enormous impact of mental illness on work and productivity is a global challenge, with immense costs to wider society. Now is the time for action, with new international guidelines and an emergent consensus on occupational mental healthcare. Alongside governments, organisations and employers, psychiatrists have a leading role to play.

Acute behavioural disturbance: what's in a name?

Acute behavioural disturbance (ABD) is a highly contentious topic, with debate about its validity as a construct. Particular concerns have been raised about how it places societal problems 'in' people - disproportionately from minority ethnic backgrounds - medicalising being a victim of violence. The author reflects on his experiences 'with' ABD.

Pharmacist furnishing of hormonal contraception in California's Central Valley.

Background: In the United States, more than 19 million people of reproductive age need access to publicly funded hormonal contraception or live in areas where it is not readily available. These include rural areas of the country, commonly known as contraception deserts. Pharmacist prescribing has been proposed to increase access, but little is known about its implementation in such areas.

Triplication of the interferon receptor locus contributes to hallmarks of Down syndrome in a mouse model.

Down syndrome (DS), the genetic condition caused by trisomy 21, is characterized by variable cognitive impairment, immune dysregulation, dysmorphogenesis and increased prevalence of diverse co-occurring conditions. The mechanisms by which trisomy 21 causes these effects remain largely unknown. We demonstrate that triplication of the interferon receptor (IFNR) gene cluster on chromosome 21 is necessary for multiple phenotypes in a mouse model of DS.

Neuroimaging glutamatergic mechanisms differentiating antipsychotic treatment-response.

Glutamatergic dysfunction is associated with failure to respond to antipsychotic medication in individuals with schizophrenia. Our objective was to combine neurochemical and functional brain imaging methods to investigate glutamatergic dysfunction and reward processing in such individuals compared with those with treatment responsive schizophrenia, and healthy controls. 60 participants played a trust task, while undergoing functional magnetic resonance imaging: 21 classified as having treatment-resistant schizophrenia, 21 patients with treatment-responsive schizophrenia, and 18 healthy controls.

A better way of life: The role of leisure activities on self-perceived health, perceived stress, confidence in stress management, and satisfaction with social support in psychiatrists and psychiatry trainees in Mexico.

Background: Psychiatrists are at high risk of developing burnout and mental health problems mainly due to their emotionally demanding jobs, difficult working conditions, long working hours, and poor work-life balance. As leisure activities are associated with better physical and mental health, engaging in these activities has been recommended as a measure to improve the wellbeing of healthcare workers. However, it is unclear the extent of which psychiatrists and trainees are involved in leisure activities, what type of activities they prefer, or how these impact their self-perceived health, stress, confidence in stress management, and satisfaction with their social support.

Synthetic opioids: a review and clinical update.

The term 'opioids' refers to both the natural compounds ('opiates') which are extracted from the opium poppy plant () and their semi-synthetic and synthetic derivatives. They all possess relatively similar biochemical profiles and interact with the opioid receptors within the human body to produce a wide range of physiological effects. They have historically been used for medicinal purposes, their analgesic and sedative effects, and in the management of chronic and severe pain.

Neuroimaging oxytocin modulation of social reward learning in schizophrenia.

Background: Conventional pharmacological approaches have limited effectiveness for schizophrenia. There is interest in the application of oxytocin, which is involved in social cognition. Clinical trials have yielded mixed results, with a gap in understanding neural mechanisms.

Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation.

We present a method to link the Nonadiabatic EXcited-state Molecular Dynamics (NEXMD) package to the SANDER package supplied by AMBERTOOLS to provide excited-state adiabatic quantum mechanics/molecular mechanics (QM/MM) simulations. NEXMD is a computational package particularly developed to perform simulations of the photoexcitation and subsequent nonadiabatic electronic and vibrational energy relaxation in large multichromophoric conjugated molecules involving several coupled electronic excited states. The NEXMD-SANDER exchange has been optimized in order to achieve excited-state adiabatic dynamics simulations of large conjugated materials in a QM/MM environment, such as an explicit solvent.

Time to get serious about distributed leadership: lessons to learn for promoting leadership development for non-consultant career grade doctors in the UK.

COVID-19 has exposed the National Health Service (NHS) to the greatest challenge in its existence, highlighting the need for nimble, reactive and inclusive leadership. It is set against a backdrop of a workforce recruitment and retention crisis predicted to worsen in coming years. There is a need to do things differently in healthcare, including better diversity and distribution of leadership.

Gender differences in clinical characteristics of emergency department patients involving illicit drugs use with analytical confirmation.

Background: To compare gender differences in socio-demographics, clinical manifestations, and laboratory test results of individuals who visited emergency departments (EDs) involving drug use.

Methods: We retrospectively collected the data from 10 hospitals in Taiwan on drug-related ED visits from May 2017 to December 2020. We then examined the gender differences in their socio-demographics, clinical manifestations, urine toxicological results, and other laboratory tests results using chi-square or multivariable logistic regression.