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Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
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The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...

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Related Experiment Video

Updated: Jul 4, 2026

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
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Decoding pH-Driven Phase Transition of Lipid Nanoparticles.

Marius F W Trollmann1,2, Rainer A Böckmann1,2,3,4

  • 1Computational Biology, Department of Biology, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany.

Small (Weinheim an Der Bergstrasse, Germany)
|January 17, 2026
PubMed
Summary

Lipid nanoparticle (LNP) aminolipid protonation is key for mRNA therapeutics. Simulations reveal how ALC-0315

Keywords:
aminolipidconstant‐pH molecular dynamics simulationlipid nanoparticlepKaprotonation

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Area of Science:

  • Biochemistry and Molecular Biology
  • Materials Science
  • Pharmaceutical Sciences

Background:

  • Lipid nanoparticles (LNPs) are crucial delivery systems for mRNA therapeutics.
  • The protonation state of aminolipids within LNPs dictates their functionality.
  • Understanding pH-dependent behavior is essential for LNP design and efficacy.

Purpose of the Study:

  • To investigate the environment-dependent pKa of aminolipids in the Comirnaty LNP formulation.
  • To elucidate the structural dynamics and protonation states of aminolipids within LNPs.
  • To correlate aminolipid behavior with LNP stability and mRNA encapsulation.

Main Methods:

  • Large-scale constant-pH molecular dynamics (CpHMD) simulations.
  • Analysis of pKa shifts for ALC-0315 in aqueous and LNP environments.
  • Examination of lipid reorganization and electrostatic interactions.

Main Results:

  • The apparent pKa of ALC-0315 shifts significantly from 9.3 in water to 4.9 within the LNP.
  • Protonation states vary across the LNP, with protonated lipids at the surface (low pH) and deprotonated lipids in the core (neutral pH).
  • Localized pKa values decrease from 7-8 near the surface to <=4 in the hydrophobic core.

Conclusions:

  • Aminolipid pKa shifts are critical for LNP phase transitions and structural stability.
  • Protonation state modulation influences mRNA encapsulation and release.
  • These findings advance the rational design of advanced lipid-based nanocarriers for improved therapeutic delivery.