Universal approach to building a spectroscopic map for ‘alkynes’ of vibrational probes | Poster Board #349

Terminal alkynes are attractive vibrational probes for studying the structure and dynamics of biomolecules due to their strong, sensitive Raman scattering signals that appear in the ‘cell silent’ window of vibrational spectra. We aim to develop a universal spectroscopic map for terminal alkynes that captures the substituent effect and local environment effect that together contribute to the unique solvatochromism observed in experimental Raman spectra. Toward map universality, molecular dynamics simulations are performed for seven terminal alkyne molecules in five solvent environments, and vibrational frequency calculations are performed for uncorrelated snapshots from each system using discrete variable representation (DVR). The combined set of DVR frequencies for all systems form the dataset for map development and we employ machine learning techniques to build an interpretable map. Recent progress and insights from molecular dynamics simulations and DVR vibrational frequency calculations will be presented.