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.