This seminar surveyed computational studies of nucleic-acid bases in polar solvents, focusing on hydrogen-bond patterns, stacking propensities, and conformational stability. Presenters compared implicit continuum treatments with mixed explicit shells calibrated to reproduce reference observables. Discussion highlighted practical measures of sampling adequacy and reporting practices that separate environment effects from level-of-theory choices.
Attendees reviewed examples where alternative solvation models shift relative stabilities and spectroscopic signatures, underscoring the importance of uncertainty statements and transparent parameter disclosure. The session closed with guidance on figure design for clarity: consistent axes, unambiguous legends, and captions that narrate assumptions and limitations without overstating claims.