Cholesterol is abundant in the plasma membranes of animal cells and is known to regulate a variety of membrane properties. Despite decades of research, the transmembrane distribution of cholesterol is still a matter of debate. Here we consider this outstanding issue through atomistic simulations of asymmetric lipid membranes, whose composition is largely consistent with eukaryotic plasma membranes. We show that the membrane dipole potential changes in a cholesterol-dependent manner. Remarkably, moving cholesterol from the extracellular to the cytosolic leaflet increases the dipole potential on the cytosolic side, and vice versa. Biologically this implies that by altering the dipole potential, cholesterol can provide a driving force for cholesterol molecules to favor the cytosolic leaflet, in order to compensate for the intramembrane field that arises from the resting potential.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.6b02123 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Electronic states of the N2+ ion dissociating to the four lowest dissociation limits: Energies, transition dipole moments, and Einstein coefficients.
J Chem Phys
December 2024
Department of Physics, University of Central Florida, Orlando, Florida 32816, USA.
This study presents Born-Oppenheimer energies and transition dipole moments of the 36 lowest electronic states of the N2+ ion as a function of internuclear distance in the interval between 1.5 and 10 bohrs obtained in first-principles calculations. The electronic states are of the total electronic spin S = 1/2, 3/2, and 5/2, dissociating toward to the lowest four N(4S0) + N+(3P), N(2P0) + N+(3P), N(2D0) + N+(3P), and N(4S0) + N+(1D) dissociation limits.
View Article and Find Full Text PDFPhoton-mediated energy transfer between molecules and atoms in a cavity: A numerical study.
J Chem Phys
December 2024
Shiyan Key Laboratory of Quantum Information and Precision Optics, and School of Mathematics, Physics and Optoelectronic Engineering, Hubei University of Automotive Technology, Shiyan 442002, People's Republic of China.
The molecular energy transfer is crucial for many different physicochemical processes. The efficiency of traditional resonance energy transfer relies on dipole-dipole distance between molecules and becomes negligible when the distance is larger than ∼10 nm, which is difficult to overcome. Cavity polariton, formed when placing molecules inside the cavity, is a promising way to surmount the distance limit.
View Article and Find Full Text PDFPair approximating the action for molecular rotations in path integral Monte Carlo.
J Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair discrete variable representation (pair-DVR) approach to study molecular rotations. The pair propagator, which was initially introduced to study superfluidity in condensed helium, is naturally well-suited for systems interacting with a pairwise potential.
View Article and Find Full Text PDFAnalytical derivative approaches for vibro-polaritonic structures and properties. I. Formalism and implementation.
J Chem Phys
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.
Vibro-polaritons are hybrid light-matter states that arise from the strong coupling between the molecular vibrational transitions and the photons in an optical cavity. Developing theoretical and computational methods to describe and predict the unique properties of vibro-polaritons is of great significance for guiding the design of new materials and experiments. Here, we present the ab initio cavity Born-Oppenheimer density functional theory (CBO-DFT) and formulate the analytic energy gradient and Hessian as well as the nuclear and photonic derivatives of dipole and polarizability within the framework of CBO-DFT to efficiently calculate the harmonic vibrational frequencies, infrared absorption, and Raman scattering spectra of vibro-polaritons as well as to explore the critical points on the cavity potential energy surface.
View Article and Find Full Text PDFField-dependent relaxation profiles of biomolecular systems.
Phys Chem Chem Phys
January 2025
Magnetic Resonance Center (CERM), University of Florence, via Luigi Sacconi 6, Sesto Fiorentino, 50019, Italy.
The function of biomolecular systems, including biological macromolecules, often crucially depends on their dynamics. Nuclear magnetic resonance (NMR) is one of the most informative methods used to study biomolecules and their internal mobility, with atomic resolution, in near-physiological conditions. NMR relaxation profiles, obtained from the field dependence of the nuclear relaxation rates, in particular, offer the possibility to probe dynamic processes over a wide range of time scales.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!