Publications by authors named "J D Eastwood"
Alchemical free energy campaigns can be planned using graph theory by building networks that contain nodes representing molecules that are connected by possible transformations as edges. We introduce Konnektor, an open-source Python package, for systematically planning, modifying, and analyzing free energy calculation networks. Konnektor is designed to aid in the drug discovery process by enabling users to easily setup free energy campaigns using complex graph manipulation methods.
View Article and Find Full Text PDFBackground: There is renewed interest in the use of ancient herbal remedies for their potential health benefits, particularly in the psychological domain. One herb that is receiving growing attention is lemon balm ( L.) which has received considerable interest for its influence on the brain.
View Article and Find Full Text PDFArticle Synopsis
- The study investigates the structure and dynamics of the precatalyst species [Mn(ppy)(CO)] in solution, utilizing ultrafast two-dimensional infrared (2D-IR) spectroscopy to provide detailed insight into its vibrational properties.
- By comparing experimental 2D-IR data with anharmonic density functional theory (DFT) calculations, the research highlights the connection between inter-mode couplings of carbonyl stretching vibrations and the molecular orbital characteristics involved in M-CO bonding.
- Additionally, the findings reveal rapid intramolecular vibrational energy redistribution and suggest that vibrational relaxation times of CO-stretching modes are largely unaffected by the solvent, indicating minimal solvent-solute interaction in the ground state.
Importance: Children exposed to substance use during pregnancy have increased health needs but whether these are influenced by engagement in out-of-home care is uncertain.
Objective: To evaluate the association between substance use during pregnancy, out-of-home care and hospitalization utilization, and costs from birth up to age 20 years.
Design, Setting, And Participants: This was a retrospective cohort study using individual-linked population birth, hospital, and out-of-home care information of all liveborn infants from New South Wales, Australia, between 2001 and 2020 using longitudinal population-based linkage records from administrative databases.