Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization ...

He highlights that approaches based on absolutely localised molecular orbital energy decomposition analysis, as used in this study, cannot fully elucidate all factors contributing to an interaction.

but the relative contributions of the two uPAR ligands uPA and vitronectin to signalling are incompletely understood and many molecular details of uPAR signalling pathways remain unclear.

Find more information on the Altmetric Attention Score and how the score is calculated. We have demonstrated that the nonbonding molecular orbital (NBMO) of the phenalenyl (PLY) cation can be used as ...

College of Life Sciences, Ritsumeikan University, 1-1-1 Noji-higashi, Kusatsu, Shiga 525-8577, Japan *(K.K.) Tel: +81-77-566-1111 (4413). E-mail: [email protected]. Article Views are the ...