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Phosphatidic acid (PA) through its unique negatively charged phosphate headgroup binds to various proteins to modulate multiple cellular events. To perform such diverse signaling functions, the ionization and charge of PA's headgroup relies on the properties of vicinal membrane lipids and changes in cellular conditions. Cholesterol has conspicuous effects on lipid properties and membrane dynamics.

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Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.

Mol Pharm

January 2025

Regional Center of Advanced Technologies and Materials, Czech Advanced Technology and Research Institute (CATRIN), Palacký University Olomouc, Šlechtitelů 27, 779 00 Olomouc, Czech Republic.

Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can safely deliver APIs not soluble in water, those with otherwise strong adverse effects, or very fragile ones such as nucleic acids. However, for the rational design of LNCs, a detailed understanding of the composition-structure-function relationships is missing.

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Cardiovascular disease (CVD) is the leading cause of death in the United States. Damage in the cardiovascular system can be due to environmental exposure, trauma, drug toxicity, or numerous other factors. As a result, cardiac tissue and vasculature undergo structural changes and display diminished function.

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We investigate the ultrafast electron correlation effects during non-sequential double ionization (NSDI) of argon subjected to a combined femtosecond field composed of counter-rotating two-color circularly polarized (TCCP) pulse laser using a 3D classical ensemble model (CEM). Our simulation results reveal that manipulation of the carrier-envelope phase (CEP) of the external driving field modulates the dynamical behavior of the two electrons, resulting in a notable sensitivity of their momentum distribution to the relative phase of two components of the counter-rotating TCCP field. Through inversion analysis, we uncover the capability to direct electrons toward a single direction, thereby facilitating focused ion-electron collisions on the attosecond timescale.

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We theoretically study high-order harmonic generation (HHG) involving an extreme ultraviolet (XUV) pulse and an intense infrared driving field, where the electron is ionized by absorbing a single XUV photon. Using a developed classical-trajectory model that includes Coulomb effects and the improved initial conditions, it is demonstrated that the resulting harmonic emission times match well with those obtained by applying the Gabor transform to data from numerical solutions of time-dependent Schrödinger equations for helium and hydrogen atoms. This confirms a classical HHG scheme under single-photon ionization: The electron, ionized by absorbing one XUV photon, oscillates in the infrared field and may recollide with the parent ion, emitting high-frequency radiation.

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