A5051759674- Lipid Membrane Structure and Behavior
- Protein Structure and Dynamics
- DNA and Nucleic Acid Chemistry
- Spectroscopy and Quantum Chemical Studies
- Folate and B Vitamins Research
- Crystallization and Solubility Studies
- Electrostatics and Colloid Interactions
- Peptidase Inhibition and Analysis
- High-Temperature Coating Behaviors
- Iron oxide chemistry and applications
- Theoretical and Computational Physics
- Protein Hydrolysis and Bioactive Peptides
- X-ray Diffraction in Crystallography
- Hydrogen Storage and Materials
- Porphyrin and Phthalocyanine Chemistry
- Axial and Atropisomeric Chirality Synthesis
- Anatomy and Medical Technology
- Click Chemistry and Applications
- Spaceflight effects on biology
- Circadian rhythm and melatonin
- Molecular spectroscopy and chirality
- Thermodynamic properties of mixtures
- Metallurgical Processes and Thermodynamics
- RNA and protein synthesis mechanisms
- HIV-related health complications and treatments
University of Chemical Technology and Metallurgy
2019-2025
Bulgarian Academy of Sciences
2019-2025
Georgi Nadjakov Institute of Solid State Physics
2023-2025
Medical University of Varna
2023
Sofia University "St. Kliment Ohridski"
2017-2022
Institute of Electronics
2021
Institute of Neurobiology
2019
Genetika
2007
Abstract Metal oxides, and specifically magnetite, are complex systems when embedded in molecular dynamic model systems. This allows to consider a number of phenomena such as adsorption molecules on the surface. The initial coordinates Fe 3 O 4 {111} plane were generated with CrystalMaker. Ten each ammonia hydrazine placed near surface metal oxide. Water added constructed so that overlapping atoms was avoided. Atomistic dynamics simulations performed Clay force field an imposed charge...
The erosion–corrosion mechanism of low-alloy steel in high-ammonia steam generator’s chemistry is studied by situ impedance spectroscopy coupled with an in-depth analysis formed oxides using glow discharge optical emission spectroscopy. A novel electrode setup that ensures turbulent conditions the vicinity sample used. effect temperature (130–230 °C) and flow rate (2–10 dm3 h−1) investigated. energy adsorption ammonia depends on estimated molecular dynamic simulations. kinetic transport...
The present study proposes an atomistic molecular dynamics model system of a magnetite (Fe3O4) {111} surface. effect temperature on the adsorption process ammonia (NH3) at low concentrations in aqueous phase has been considered. simulations were carried out using Clay force field (Clay FF) with modification for iron atoms NPT ensemble pressure 90 bar. considered was heated range from 293 to 473 K, and additional relaxations performed temperatures interest. Within scope this study, basic...
Studying transfer of bioactive compounds across cell membranes by simulations attracts growing attention. To perform such calculations accurately, it is necessary to verify the validity computational protocols established for description unperturbed lipid bilayers also with translocating substances present. The current work reports results from 1 μs long atomistic molecular dynamics two types model plasma membranes—one built a single phospholipid (DPPC) and one constructed four...
Thorough computational description of the properties membrane-anchored protein receptors, which are important for example in context active targeting drug delivery, may be achieved by models representing as close possible immediate environment these macromolecules. An all-atom bilayer, including 35 different lipid types asymmetrically distributed among two monolayers, is suggested a model neoplastic cell membrane. One molecule folate receptor-α (FRα) anchored into its outer leaflet, and...
We study the behavior of lipid bilayers composed SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) with different concentrations cholesterol, ranging from 10 mol% to 50 at 273 K. To this end, we carry out extensive atomistic molecular dynamic simulations aid Slipid force field aiming computing basic bilayer parameters, as well thermodynamic properties and structural characteristics. The obtained results are compared available relevant experimental data outcome performed on analogous...
We explore the phase behavior of lipid bilayers containing SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) with various molar concentrations (0 mol%, 10 mol% and 30 mol%) cholesterol. To this end, we performed extensive atomistic molecular dynamics simulations in conjunction Slipids force field optimized parameters for headgroups phospholipids. computed thermodynamic structural quantities describing ordering tails, mobility heads arrangement lipids bilayers. analyzed named over...
Active targeting is a prospective strategy for controlled drug delivery to malignant tumor tissues. One of the approaches relies on recognition bioactive ligand by receptor expressed abundantly surface cancer cell membranes. A promising ligand–receptor pair folic acid (or its dianionic form, folate) combined with folate receptor-α (FRα). number systems based have been suggested, but mechanism binding or derivatives not fully known at molecular level. The current study summarizes results from...
Abstract Slipid (Stockholm lipids) force field is suitable for the description of physical properties biological membranes composed phospholipids at room temperature. So far, its accuracy to reproduce behavior thermodynamic and structural quantities low temperatures has not yet been tested in sufficient details. In present study, we compute some characteristic SOPC (1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine) using GROMACS conjunction with field. The initial configuration system 128...
Folate and its synthetic analogues, called antifolates, are known to have diverse bio-applications, for example as cell proliferation stimulators or anticancer drugs. Their molecular structure is important performing the required biological activity. Since all folate-derived ligands contain a peptide-like amide bond, configuration one of key components functional fitness such compounds. During modelling folate three derivatives - methotrexate, 5-methyl tetrahydrofolate, pteroyl ornithine, we...
Many research efforts are devoted to improving the efficiency of chemotherapy. One aspects is facilitate transport drugs across cell membranes by attaching therapeutics a carrier molecule. The current study focuses on computational investigation such system with doxorubicin as model drug, which covalently bound cell-penetrating peptide. correct description its membrane translocation at molecular level requires proper choice and simulation parameters. For purpose, two phospholipid bilayers...