Gas-Phase Conformational Analysis of Biomolecules
Summary
Gas-phase conformational analysis explores the intrinsic three-dimensional arrangements of biomolecules in the absence of solvent, thereby revealing their fundamental structural preferences and interconversion pathways. By isolating molecules in the gas phase, researchers eliminate complicating solvent interactions, enabling direct measurement of bond rotations, hydrogen-bond networks and electrostatic effects that govern conformer stability. Techniques such as supersonic jet expansion combined with high-resolution spectroscopies—rotational, infrared and ultraviolet—allow the characterisation of individual conformers and the mapping of potential-energy surfaces. Complementary computational methods, including density-functional theory and correlated wavefunction approaches, provide energetic rankings and simulate spectroscopic signatures to guide experimental identification. Together, these approaches illuminate how amino acids, peptides, sugars and nucleosides adopt distinct shapes, how cation coordination or protonation alters their conformational landscape, and how intrinsic flexibility underpins biological function. Insights gained from gas-phase studies inform force-field development, improve the interpretation of mass-spectrometric data and guide rational drug design by pinpointing conformers that are inaccessible or masked in solution. Globally, these advances refine our understanding of molecular recognition, enzyme mechanisms and the origins of conformational specificity in complex biological systems.
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Gas-Phase Conformational Analysis of Biomolecules publication trend
The graph below shows the total number of articles in gas-phase conformational analysis of biomolecules across all publications each year (not limited to Nature Index journals).
Technical terms
Conformer: A distinct three-dimensional arrangement of a molecule arising from rotation about single bonds.
Gas-phase conformational analysis: Experimental and computational characterisation of molecular shapes and energetics in the absence of solvent, free from intermolecular interactions.
Supersonic expansion: Rapid adiabatic cooling of a molecular beam that isolates individual conformers at very low temperatures for high-resolution spectroscopy.
Fourier transform microwave spectroscopy: A technique that measures rotational transitions with high precision, providing structural parameters and conformer populations.
Intramolecular interaction: A non-covalent contact, such as a hydrogen bond or electrostatic attraction, occurring within a single molecule and stabilising specific conformations.
References
- Revealing the Structure of 6‑Aminopenillanic Acid: The Active Nucleus of Penicillins. The Journal of Physical Chemistry Letters (2024).
- Structural effects of oxidation on sugars: glucose as a precursor of gluconolactone and glucuronolactone. Chemical Communications (2024).
- Observation of the Unbiased Conformers of Putative DNA-Scaffold Ribosugars. ACS Central Science (2020).
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