A5004757063- Neurogenesis and neuroplasticity mechanisms
- Nerve injury and regeneration
- Surfactants and Colloidal Systems
- Protein Structure and Dynamics
- Material Dynamics and Properties
- Sleep and Wakefulness Research
- Galectins and Cancer Biology
- Pluripotent Stem Cells Research
- Neuroscience of respiration and sleep
- Pickering emulsions and particle stabilization
- Electrostatics and Colloid Interactions
- VLSI and FPGA Design Techniques
- Traumatic Brain Injury and Neurovascular Disturbances
- Low-power high-performance VLSI design
- Prenatal Substance Exposure Effects
- Neurological disorders and treatments
- Advanced Chemical Physics Studies
- Sleep and related disorders
- Crystallography and molecular interactions
- Spectroscopy and Quantum Chemical Studies
- Neuroinflammation and Neurodegeneration Mechanisms
- Parkinson's Disease Mechanisms and Treatments
- Glycosylation and Glycoproteins Research
- Axon Guidance and Neuronal Signaling
- Protein Tyrosine Phosphatases
Lund University
1998-2022
University of Gothenburg
2016-2021
Sahlgrenska University Hospital
2003-2021
Institute of Theoretical Physics
2018
Atmel (Norway)
2011
Karlstad University
2008
Machine Science
2006
Columbia University Irving Medical Center
2002
New York University
1997-2002
Universidad Autónoma de Madrid
1998
Methods for the assessment of akinesia in unilateral rat Parkinson model have so far been lacking. The experiments reported here evaluate usefulness a new "stepping test" to monitor forelimb rats with 6-hydroxydopamine (6-OHDA) lesions mesencephalic dopamine (DA) system, and assess ability DA-receptor agonists fetal DA neuron transplants reverse these deficits. 6-OHDA lesion induced marked long-lasting impairments initiation stepping movements contralateral paw. Systemic injections low doses...
Understanding the driving forces underlying molecular recognition is of fundamental importance in chemistry and biology. The challenge to unravel binding thermodynamics into separate contributions interpret these terms. Entropic free energy are particularly difficult assess this regard. Here we pinpoint determinants differences ligand affinity carbohydrate domain galectin-3, using a combination isothermal titration calorimetry, X-ray crystallography, NMR relaxation, dynamics simulations...
<h3>Importance</h3> Evidence is accumulating that repeated mild traumatic brain injury (mTBI) incidents can lead to persistent, long-term debilitating symptoms and in some cases a progressive neurodegenerative condition referred as chronic encephalopathy. However, our knowledge, there are no objective tools examine which degree persistent after mTBI caused by neuronal injury. <h3>Objective</h3> To determine whether associated with evaluated cerebrospinal fluid biochemical markers for axonal...
To investigate the cumulative effect of five consecutive nights partial sleep deprivation (PSD) on a panel cerebrospinal fluid (CSF) biomarkers in healthy adults. A randomized, cross-over study conducted at University Gothenburg. The participants (N = 13) were adults (20–40 years age) with normal sleeping pattern. underwent baseline period consisting 8 hr spent bed. subsequent PSD consisted maximum 4 per night. Four also subjected to prolonged eight Sleep was monitored by means observation,...
We have demonstrated the utility of ultrasound backscatter microscopy for targeted intraparenchymal injections into embryonic day (E) 13.5 mouse embryos. This system has been used to test degree commitment present in neural progenitors from ventral telencephalon and mid-hindbrain region. Many E13.5 telencephalic were observed integrate adopt local phenotypes following heterotopic transplantation or targets, whereas cells same stage unable change fate telencephalon. In contrast, many an...
In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics at mechanics (MM) level has been investigated. We have estimated relative free energies for binding nine cyclic carboxylate ligands to octa-acid deep-cavity host, including ligand, and all water molecules within 4.5 Å ligand in QM calculations (158–224 atoms). use single-step exponential averaging (ssEA) non-Boltzmann Bennett acceptance ratio (NBB) methods estimate QM/MM energy...
We have compared two approaches to calculate relative binding free energies employing molecular dynamics simulations at the combined quantum-mechanical/molecular mechanics (QM/MM) level. As a test case, we study of nine cyclic carboxylate ligands octa-acid deep-cavitand host system. The ligand is treated with semiempirical PM6-DH+ QM method. In first approach, perform direct alchemical QM/MM energy perturbation (FEP). second, reference-potential convert FEP (MM) level and then also MM → for...
Efficient systemic pharmacological treatment of solid tumors is hampered by inadequate tumor concentration cytostatics necessitating development smart local drug delivery systems. To overcome this, we demonstrate that doxorubicin (DOX), a cornerstone used for osteosarcoma treatment, shows reversible accretion to hydroxyapatite (HA) both nano (nHA) and micro (mHA) size. nHA particles functionalized with DOX get engulfed in the lysosome cells where acidic microenvironment causes disruption...
We have estimated free energies for the binding of eight carboxylate ligands to two variants octa-acid deep-cavity host in SAMPL6 blind-test challenge (with or without endo methyl groups on four upper-rim benzoate groups, OAM and OAH, respectively). employed free-energy perturbation (FEP) relative at molecular mechanics (MM) combined quantum mechanical (QM) MM (QM/MM) levels, latter obtained with reference-potential approach QM/MM sampling → FEP. The semiempirical QM method PM6-DH+ was...
We have tried to calculate the free energy for binding of six small ligands two variants octa-acid deep cavitand host in SAMPL5 blind challenge. employed structures minimised with dispersion-corrected density-functional theory basis sets and energies were calculated using large sets. Solvation continuum methods thermostatistical corrections obtained from frequencies at HF-3c level. Care was taken minimise effects flexibility by keeping complexes as symmetric similar possible. In some...
We have devised a new efficient approach to compute combined quantum mechanical (QM) and molecular (MM, i.e. QM/MM) ligand-binding relative free energies. Our method employs the reference-potential with free-energy perturbation both at MM level (between two ligands) from QM/MM (for each ligand). To ensure that converged results are obtained for → perturbations, explicit dynamics (MD) simulations performed intermediate mixed states. speed up calculations, we utilize fact phase space can be...
Abstract During development, telencephalic neural progenitors acquire positional specification and give rise to distinct structures such as the striatum cortex. Here, we examine, in vivo , influence of developmental stage, cell‐surface molecules regional differences along dorso‐ventral antero‐posterior axes on selective incorporation derived from different regions developing brain, utilizing a cross‐species utero transplantation paradigm. Striatal embryonic day (E) 12–14 mouse lateral...
Multipolar fluorine-amide interactions with backbone and side-chain amides have been described as important for protein-ligand used to improve the potency of synthetic inhibitors. In this study, fluorine within a well-defined binding pocket on galectin-3 were investigated systematically using phenyltriazolyl-thiogalactosides fluorinated singly or multiply at various positions phenyl ring. X-ray structures C-terminal domain in complex eight these ligands revealed potential orthogonal one...
Lumbar puncture (LP) is a common way of collecting cerebrospinal fluid (CSF) both in the clinic and research. In this extension study on relationship between sleep deprivation CSF biomarkers for Alzheimer's disease, we investigated biomarker dynamics relation to rebound after deprivation. Two LPs were performed within 3 days 13 healthy volunteers. We noticed an unexpected sharp rise concentrations second sample therefore repeated experiment, but without intervention, four additional...