One Health as a Core Component of Veterinary Medicine: Defining Day-1 Public Health Competencies for the Veterinary Workforce.

Animal health and veterinary medicine are integral to One Health, contributing important perspectives on complex challenges arising at the human-animal-environment interface. The published Competency-Based Veterinary Education (CBVE) framework dedicates a domain of competence and three associated sub-competencies to public health (Domain 4). However, a panel of One Health scientists sought to establish additional outcomes believed necessary to support core veterinary curricula related to veterinary public health (VPH)/One Health.

A new method to calculate broadband dielectric spectra of solvents from molecular dynamics simulations demonstrated with polarizable force fields.

Simulating the dielectric spectra of solvents requires the nuanced definition of inter- and intra-molecular forces. Non-polarizable force fields, while thoroughly benchmarked for dielectric applications, do not capture all the spectral features of solvents, such as water. Conversely, polarizable force fields have been largely untested in the context of dielectric spectroscopy but include charge and dipole fluctuations that contribute to intermolecular interactions.

Survey of antimicrobial and probiotic use practices in wildlife rehabilitation in the United States.

Antimicrobial resistance is a global health concern. As such, there have been increased efforts to monitor and standardize antimicrobial prescribing practices in humans and domestic animals. In contrast, there is relatively little known about specific prescribing practices in wild animals despite the wide use of antimicrobials and other microbial interventions, such as probiotics to treat captive wildlife.

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment.

Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid-base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids.

Beyond isotropic repulsion: Classical anisotropic repulsion by inclusion of p orbitals.

Accurate modeling of intermolecular repulsion is an integral component in force field development. Although repulsion can be explicitly calculated by applying the Pauli exclusion principle, this approach is computationally viable only for systems of limited sizes. Instead, it has previously been shown that repulsion can be reformulated in a "classical" picture: the Pauli exclusion principle prohibits electrons from occupying the same state, leading to a depletion of electronic charge between atoms, giving rise to an enhanced nuclear-nuclear electrostatic repulsion.