Recent Developments In Raman Optical Activity Calculations On Biomolecules (Mini-review)

Christian      Johannessen; Ewan W.      Blanch

Abstract

In this mini-review, the rocky road of computational ROA, from a specialist novelty item to the front line of computational chemistry, is outlined. Particular attention is paid to the computational studies of large molecular systems and solvent effects, highlighting how computational ROA is becoming an important tool in structural biology and the detailed analysis of biomacromolecules in solution.

Keywords: Computational chemistry, Raman optical activity, Polymers, Biomolecules, Conformational flexibility, Density functional theory, Molecular dynamics, Explicit solvation.