Molecular Dynamics of Zwitterionic Amino Acids in Aqueous Solutions

The zwitterionic form of amino acids predominates under physiological conditions and governs fundamental processes such as protein folding, enzymatic catalysis and membrane transport. Molecular dynamics simulations have emerged as powerful tools to elucidate the microscopic interactions between charged termini and the surrounding water network. By explicitly modelling water molecules and ionic side chains, these studies reveal the intricate balance of electrostatic attractions, hydrogen‐bond dynamics and transient proton‐transfer events. Key insights include the dependence of conformational preferences on hydrogen‐bond lifetimes, the role of the first solvation shell in stabilising charged groups, and the influence of pH and ionic strength on amino acid mobility. Advances in computational methodology, from enhanced sampling algorithms to hybrid quantum-classical approaches, now allow the capture of femtosecond fluctuations up to microsecond conformational transitions. These findings inform a deeper understanding of biomolecular recognition, osmolyte action and the design of pH-responsive materials.

Research from Nature Portfolio

No recent Nature Portfolio content available.

Molecular Dynamics of Zwitterionic Amino Acids in Aqueous Solutions publication trend

The graph below shows the total number of articles in molecular dynamics of zwitterionic amino acids in aqueous solutions across all publications each year (not limited to Nature Index journals).

Technical terms

Zwitterion: A molecular species bearing both positive and negative charges but net neutral overall.

Molecular dynamics simulation: Computational technique that calculates the time-dependent behaviour of a molecular system by solving Newton’s equations of motion for atoms and molecules.

Solvation shell: Layer of solvent molecules directly interacting with and stabilising a solute.

Density functional theory (DFT): Quantum mechanical approach for determining electronic structure and energetics of molecular systems.

Radial distribution function: Statistical measure of the probability of finding a particle at a specific distance from a reference particle.

Two-dimensional infrared spectroscopy (2D-IR): Ultrafast vibrational technique that correlates excitation and detection frequencies to probe structural dynamics and couplings.

References

1. Distinctive behavior and two-dimensional vibrational dynamics of water molecules inside glycine solvation shell. RSC Advances (2020).
2. Conformational preference of dipeptide zwitterions in aqueous solvents. Physical Chemistry Chemical Physics (2024).
3. Uncovering the vibrational modes of zwitterion glycine in aqueous solution. Vibrational Spectroscopy (2025).