A5029212835- Lipid Membrane Structure and Behavior
- Protein Structure and Dynamics
- Spectroscopy and Quantum Chemical Studies
- Sphingolipid Metabolism and Signaling
- Receptor Mechanisms and Signaling
- Nanopore and Nanochannel Transport Studies
- RNA Interference and Gene Delivery
- Photosynthetic Processes and Mechanisms
- Surfactants and Colloidal Systems
- Glycosylation and Glycoproteins Research
- Cholesterol and Lipid Metabolism
- Neuroscience and Neuropharmacology Research
- Nanoparticle-Based Drug Delivery
- Protein Interaction Studies and Fluorescence Analysis
- Erythrocyte Function and Pathophysiology
- Force Microscopy Techniques and Applications
- Mitochondrial Function and Pathology
- Advanced biosensing and bioanalysis techniques
- ATP Synthase and ATPases Research
- Molecular Sensors and Ion Detection
- Photoreceptor and optogenetics research
- Caveolin-1 and cellular processes
- Advanced Cellulose Research Studies
- Cell Adhesion Molecules Research
- Cellular transport and secretion
Stanisław Staszic University of Applied Sciences in Piła
2024
University of Helsinki
2010-2023
Tampere University
2011-2020
Helsinki Institute of Physics
2007-2019
Tampere University of Applied Sciences
2010-2014
Aalto University
2010-2011
Jagiellonian University
2001-2010
University of Southern Denmark
2007-2010
Western University
2007-2010
Centre National de la Recherche Scientifique
2003-2010
It is unclear how binding of antidepressant drugs to their targets gives rise the clinical effect. We discovered that transmembrane domain tyrosine kinase receptor 2 (TRKB), brain-derived neurotrophic factor (BDNF) promotes neuronal plasticity and responses, has a cholesterol-sensing function mediates synaptic effects cholesterol. then found both typical fast-acting antidepressants directly bind TRKB, thereby facilitating localization TRKB its activation by BDNF. Extensive computational...
Identification of early mechanisms that may lead from obesity towards complications such as metabolic syndrome is great interest. Here we performed lipidomic analyses adipose tissue in twin pairs discordant for but still metabolically compensated. In parallel studied more evolved states by investigating a separated set individuals considered to be morbidly obese. Despite lower dietary polyunsaturated fatty acid intake, the obese had increased proportions palmitoleic and arachidonic acids...
Abstract Psychedelics produce fast and persistent antidepressant effects induce neuroplasticity resembling the of clinically approved antidepressants. We recently reported that pharmacologically diverse antidepressants, including fluoxetine ketamine, act by binding to TrkB, receptor for BDNF. Here we show lysergic acid diethylamide (LSD) psilocin directly bind TrkB with affinities 1,000-fold higher than those other psychedelics antidepressants distinct but partially overlapping sites within...
Cholesterol is an important component of all biological membranes as well drug delivery liposomes. We show here that increasing the level cholesterol in a phospholipid membrane decreases surface charge physiological environment. Through molecular dynamics simulation we have shown Na+ ion binding. Complementary experimental ζ – potential measurements decreased with content, indicative reduced charge. Both experiments and simulations been carried out on both saturated...
Abstract We present a new implementation of the program n Moldyn, which has been developed for computation and decomposition neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191–214). The extends functionality original version, provides much more convenient user interface (both graphical/interactive batch), can be used as tool set implementing analysis modules. This was made possible by use high‐level language, Python, modern object‐oriented...
There is no comprehensive model for the dynamics of cellular membranes. Even mechanisms basic dynamic processes, such as lateral diffusion lipids, are poorly understood. Our atomic-scale molecular simulations support a novel, concerted mechanism lipid diffusion. We find that and its nearest neighbors move in unison, forming loosely defined clusters. What more, motions lipids correlated over tens nanometers: displacements given monolayer produce striking two-dimensional flow patterns. These...
Theoretical studies predict hydrophobic matching between transmembrane domains of proteins and bilayer lipids to be a physical mechanism by which membranes laterally self-organize. We now experimentally study the direct consequences mismatching peptides different length with bilayers thicknesses at molecular level. In both model simulations we show that cholesterol critically constrains structural adaptations peptide-lipid interface under mismatch. These constraints translate into sorting...
Significance Structural analysis of growth factor receptors in their membrane environment is key for understanding functions that are vital to the development and survival organisms. High structural flexibility posttranslational modifications full-length receptors, however, hinder at high resolution. Here, we used atomistic molecular dynamics simulations biochemical experiments with proteoliposomes elucidate role N -glycosylation regard properties human epidermal receptor (EGFR). We find...
We use atomistic molecular dynamics simulations to study the crystal structure of cellulose nanofibrils, whose sizes are comparable with crystalline parts in commercial nanocellulose. The show twisting, rate relaxation is strongly temperature dependent. Meanwhile, no significant bending or stretching nanocellulose discovered. Considerations atomic-scale interaction patterns bring about that twisting arises from hydrogen bonding within and between chains a fibril.
We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. chose DPPC as it is one most studied phospholipid species and thus has plenty experimental data necessary model validation, also highly important abundant lipid types, e.g., lung surfactant. Overall, PCs have not been previously parametrized OPLS-AA field; thus, there a need to derive its bonding nonbonding parameters both polar...
Phospholipids are essential building blocks of biological membranes. Despite a vast amount very accurate experimental data, the atomistic resolution structures sampled by glycerol backbone and choline headgroup in phoshatidylcholine bilayers not known. Atomistic molecular dynamics simulations have potential to resolve structures, give an arrestingly intuitive interpretation but only if reproduce data within accuracy. In present work, we simulated phosphatidylcholine (PC) lipid with 13...
There is evidence that lipids can be allosteric regulators of membrane protein structure and activation. However, there are no data showing how exactly the regulation emerges from specific lipid-protein interactions. Here we show in atomistic detail human β2-adrenergic receptor (β2AR) – a prototypical G protein-coupled modulated by cholesterol an fashion. Extensive simulations regulates β2AR limiting its conformational variability. The mechanism action based on binding at high-affinity sites...
Significance Complex I is a redox-driven proton pump, central for aerobic energy transduction. We show here by large-scale quantum and classical molecular simulations how reduction of quinone (Q) in the hydrophilic domain complex activates pump membrane domain. Our indicate that Q leads to local charge redistributions trigger conformational changes via an array alternating charged residues domain, nearly 40 Å away. These mechanistic observations are supported site-directed mutagenesis key...
Light-triggered drug delivery systems enable site-specific and time-controlled release. In previous work, we have achieved this with liposomes containing gold nanoparticles in the aqueous core. Gold absorb near-infrared light release energy as heat that increases permeability of liposomal bilayer, thus releasing contents liposome. replaced clinically approved imaging agent indocyanine green (ICG). The ICG were stable at storage conditions (4-22 °C) body temperature, fast (IR) light-triggered...