A5009704660- Lipid Membrane Structure and Behavior
- Photosynthetic Processes and Mechanisms
- Spectroscopy and Quantum Chemical Studies
- Protein Structure and Dynamics
- Cellular Mechanics and Interactions
- Lipid metabolism and biosynthesis
- Force Microscopy Techniques and Applications
- Phytochemistry and biological activity of medicinal plants
- finance, banking, and market dynamics
- Gene Regulatory Network Analysis
- Natural Compound Pharmacology Studies
- Advanced Sensor and Energy Harvesting Materials
- Drug Solubulity and Delivery Systems
- Banking Systems and Strategies
- Polysaccharides and Plant Cell Walls
- Antimicrobial Resistance in Staphylococcus
- Biochemical and Structural Characterization
- Heme Oxygenase-1 and Carbon Monoxide
- Adhesion, Friction, and Surface Interactions
- Building energy efficiency and sustainability
- Antioxidant Activity and Oxidative Stress
- Micro and Nano Robotics
- Biochemical effects in animals
- Finance, Markets, and Regulation
- Proteins in Food Systems
Jagiellonian University
2008-2024
Heidelberg Institute for Theoretical Studies
2013
Heidelberg University
2013
Max Planck Institute of Colloids and Interfaces
2007-2010
TU Dortmund University
2008
Technische Universität Berlin
2007
Max Planck Society
2007
Technical University of Darmstadt
2007
This communication presents a molecular dynamics simulation study of bilayer consisting 128 dioleoyl-sn-glycero-3-phosphocholine molecules, which focusses on the center-of-mass diffusion lipid molecules parallel to membrane plane. The analysis results is performed within framework generalized Langevin equation and leads consistent picture subdiffusion. mean square displacement evolves as ∝ t(α), with α between 0.5 0.6, fractional coefficient close experimental value for similar system...
Protein dynamics in hydrated and vacuum-dried photosystem II (PS II) membrane fragments from spinach has been investigated by quasielastic neutron scattering (QENS) the temperature range between 5 300 K. Three distinct ranges can be clearly distinguished active type(s) of protein dynamics: (A) At low temperatures (T < 120 K), both dry PS is characterized harmonic vibrational motions. (B) In intermediate (120 T 240 total mean square displacement 〈u2〉total slightly deviates predicted linear...
Compound similarity is fundamental to various cheminformatics analyses, particularly in the drug discovery industry, where structure-activity principle central medicinal chemistry. Historically, binary fingerprints combined with Tanimoto and “Tanimoto-related metrics” (such as Dice, Sørensen–Dice, Tversky) have been gold standard for compound measures. However, rise of large language models (LLMs) retrieval- augmented generation (RAG), use embeddings molecular representation, storage, search...
Staphylococcus aureus is a dangerous human pathogen whose antibiotic resistance steadily increasing and no efficient vaccine as yet available. This serious threat drives extensive studies on staphylococcal physiology pathogenicity pathways, especially virulence factors. Spl (serine protease-like) proteins encoded by an operon containing up to six genes are good example of poorly characterized secreted probably involved in virulence. In the present study, we describe heterologous expression...
We study the buckling instability of filaments or elastic rods in two spatial dimensions presence thermal fluctuations. present an analytical solution based on a renormalizationlike procedure where we integrate out short wavelength fluctuations order to obtain effective theory governing instability. calculate resulting shift critical force by fluctuation effects and average projected filament length parallel direction as function applied contour filament. find that, buckled state, lead...
Lutein is present in the human retina and lens, where it plays a protective role. As lutein associated with lipid matrix of biomembranes, role depends on its membrane location. Experimental studies predicted two orientations phosphatidylcholine (PC) bilayer: vertical horizontal. Using molecular dynamics simulation, we observed, different PC bilayers, both lutein, each bilayer, single change from to horizontal orientation or vice versa. Both were stabilized by hydrogen bonding OH groups...
Molecular dynamics simulations of 1,2-di-O-acyl-3-O-β-D-galactopyranosyl-sn-glycerol (MGDG) and 1,2-dioleoyl-sn-glycero-3-phosphatidylcholine (DOPC) bilayers were carried out to compare the effect lipid head group's chemical structure on orientational order water molecules hydrating bilayer. The diffusion is strong for neighbouring i.e., those located not further than 4 Å from any bilayer atom. This because are predominantly hydrogen bonded oxygen atoms their mobility limited a confined...
Divalent copper and iron cations have been acknowledged for their catalytic roles in physiological processes critical homeostasis maintenance. Being redox-active, these metals act as cofactors the enzymatic reactions of electron transfer. However, under pathophysiological conditions, owing to high redox potentials, they may exacerbate stress-induced injury. This could be particularly hazardous liver - main body reservoir two metals. Surprisingly, involvement Cu Fe pathology still remains...
The behavior of semiflexible polymers and filaments is governed by their bending energy. corresponding rigidity gives rise to material properties that are distinct from those flexible entropy. In particular, plays an important role for the shapes these ability withstand transmit forces. Recent theoretical studies modelling approaches briefly reviewed used a systematic analysis adsorbed buckling instabilities. Semiflexible exhibit instability which modified thermal fluctuations provides upper...
We discuss shapes and shape fluctuations of semiflexible polymers or filaments, which are with an appreciable bending rigidity. The physical properties governed by their persistence length. On length scales smaller than the thermal can be neglected polymer obtained energy minimization. larger length, however, play important role cannot in general. After a general definition based on rigidity renormalization we will review some problems related to single where both variational minimization...
Interactions among lipid head groups at the bilayer/water interface do, to a large extent, determine membrane properties. In this study graph theory is employed objectively describe and compare pattern of interactions interfaces computer models 128- 512-lipid monogalactolipid (MGDG) phosphatidylcholine (DOPC) bilayers. Both MGDG DOPC have polar but different chemical structures so bilayer they participate in types interaction. Nevertheless, both these molecules link make networks. theory,...
The directed polymerization of actin networks is an essential element many biological processes, including cell migration. Different theoretical models considering the interplay between underlying processes polymerization, capping, and branching have resulted in conflicting predictions. One main reasons for this discrepancy assumption a reaction that either first order (autocatalytic) or zeroth number existing filaments. Here we introduce unifying framework from which two established...
The common assumption is that genetic information built on a four-symbol alphabet, i.e., DNA nucleotides, the smallest meaningful blocks of genomes are codon triplets, and record does not contain any asserted symbols playing role space. It is, however, well known some nucleotides in codons redundant. Our study, therefore, tests alternative scenario. As same nucleotide may play various semiotic roles, genomic alphabet actually contains seven symbols. Consequently, fragments (words) can be...
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