Related papers: Drug absorption through a cell monolayer: a theore…
Several neurological disorders are associated with the aggregation of aberrant proteins, often localized in intracellular organelles such as the endoplasmic reticulum. Here we study protein aggregation kinetics by mean-field reactions and…
The use of bacteria has been attractive to cancer researchers as drug delivery vehicle because motile bacteria are able to penetrate in tumors. In particular, the combination of therapeutic bacteria and conventional chemotherapy leads to…
We study light absorption in many-electron interacting systems beyond the linear regime by using a {\em single} broadband impulse of an electric field in the instantaneous limit. We determine non-pertubatively the absorption cross section…
Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…
In this paper, we present an analytical model for the diffusive molecular communication (MC) system with a reversible adsorption receiver in a fluid environment. The widely used concentration shift keying (CSK) is considered for modulation.…
We present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…
The adsorption of a bottle-brush polymer end-grafted with one chain end of its backbone to a flat substrate surface is studied by Monte Carlo simulation of a coarse-grained model, that previously has been characterized in the bulk, assuming…
Despite the significant increase in computational power, molecular modeling of protein structure using classical all-atom approaches remains inefficient, at least for most of the protein targets in the focus of biomedical research. Perhaps…
Centaurus A, the nearest AGN shows molecular absorption in the millimeter and radio regime. By observing the absorption with VLBI, we try to constrain the distribution of the gas, in particular whether it resides in the circumnuclear…
Conventional gas-liquid phase transitions feature a coexistence line that has a monotonic and positive slope in line with our intuition that cooling always leads to condensation. Here we study the inverse phenomenon, condensation of…
The nonlinear optical behavior of quantum systems plays a crucial role in various photonic applications. This study introduces a novel framework for understanding these nonlinear effects by incorporating gauge-covariant formulations based…
The research focuses on the introduction and validation of the lock-in photoacoustics of condensed systems in the presence of two simultaneous probing beams. The experiments, performed on three model systems: a perfect absorber - carbon…
In developing organisms, internal cellular processes generate mechanical stresses at the tissue scale. The resulting deformations depend on the material properties of the tissue, which can exhibit long-ranged orientational order and…
Describing particle transport at the macroscopic or mesoscopic level in non-ideal environments poses fundamental theoretical challenges in domains ranging from inter and intra-cellular transport in biology to diffusion in porous media. Yet,…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
We have expressed the nonlinear optical absorption of a semiconductor in terms of its linear spectrum. We determined that the two-photon absorption coefficient in a strong DC-electric field of a direct gap semiconductor can be expressed as…
In this work, the blood NIR absorbances are recorded using the FT-IR method. It is shown that when the absorbance curves are multiplied by the first derivative of the water absorbance spectrum as well as by the first derivative of the…
Molecular docking is an essential step in the drug discovery process involving the detection of three-dimensional poses of a ligand inside the active site of the protein. In this paper, we address the Molecular Docking search phase by…
Bacterial growth environment strongly influences the efficacy of antibiotic treatment, with slow growth often being associated with decreased susceptibility. Yet in many cases the connection between antibiotic susceptibility and pathogen…