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https://www.readbyqxmd.com/read/29787256/application-of-semiempirical-methods-to-transition-metal-complexes-fast-results-but-hard-to-predict-accuracy
#1
Yury Minenkov, Dmitry I Sharapa, Luigi Cavallo
A series of semiempirical PM6* and PM7 methods has been tested in reproducing of relative conformational energies of 27 realistic-size complexes of 16 different transition metals (TMs). An analysis of relative energies derived from single-point energy evaluations on density functional theory (DFT) optimized conformers revealed pronounced deviations between semiempirical and DFT methods indicating fundamental difference in potential energy surfaces (PES). To identify the origin of the deviation, we compared fully optimized PM7 and respective DFT conformers...
May 22, 2018: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29784588/brain-stimulation-patterns-emulating-endogenous-thalamocortical-input-to-parvalbumin-expressing-interneurons-reduce-nociception-in-mice
#2
Yeowool Huh, Dahee Jung, Taeyoon Seo, Sukkyu Sun, Su Hyun Kim, Hyewhon Rhim, Sooyoung Chung, Chong-Hyun Kim, Youngwoo Kwon, Marom Bikson, Yong-An Chung, Jeansok J Kim, Jeiwon Cho
BACKGROUND: The bursting pattern of thalamocortical (TC) pathway dampens nociception. Whether brain stimulation mimicking endogenous patterns can engage similar sensory gating processes in the cortex and reduce nociceptive behaviors remains uninvestigated. OBJECTIVE: We investigated the role of cortical parvalbumin expressing (PV) interneurons within the TC circuit in gating nociception and their selective response to TC burst patterns. We then tested if transcranial magnetic stimulation (TMS) patterned on endogenous nociceptive TC bursting modulate nociceptive behaviors...
May 18, 2018: Brain Stimulation
https://www.readbyqxmd.com/read/29784557/case-series-investigating-the-cortical-silent-period-after-burns-using-transcranial-magnetic-stimulation
#3
Tessa Garside, Fiona M Wood, Ann-Maree Vallence
OBJECTIVE: The study aimed to investigate intracortical inhibition following a burn injury, and to establish transcranial magnetic stimulation (TMS) as a useful and sensitive tool to investigate the cortical response to a burn injury. METHODS: Thirteen burn injured patients and 12 uninjured subjects underwent TMS to measure the cortical silent period (cSP), a marker of intracortical inhibition. RESULTS: In burn injury patients, cSP was similar in the burn-injured and less-injured arm (133 and 132ms respectively; p=0...
May 18, 2018: Burns: Journal of the International Society for Burn Injuries
https://www.readbyqxmd.com/read/29783146/gas-chromatographic-mass-spectrometric-characterization-of-thebaol-an-opium-constituent-and-its-structural-analogs
#4
Levan Megutnishvili, Nino Todua, Stephen Stein, Anzor Mikaia
A GC-MS method is described for the characterization of thebaol, a component of opium poppy. The method includes preliminary sample derivatization to TMS, TBDMS, TFA, PFP and HFB substituted products. Fragmentation of resulting derivatives is unique under electron ionization, and proceeds via consecutive loss of two radicals that violate the "even-electron rule". Peaks of [M-2CH3 ]+. and [M-C4 H9 -CH3 ]+. ions show maximum intensities in the spectra of trimethyl- and tert-butyldimethylsilyl-thebaols...
May 18, 2018: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/29775218/unilateral-movement-preparation-causes-task-specific-modulation-of-tms-responses-in-the-passive-opposite-limb
#5
Lilian Chye, Stephan Riek, Aymar de Rugy, Richard G Carson, Timothy J Carroll
Corticospinal excitability is modulated for muscles on both sides of the body during unilateral movement preparation. For the effector, there is a progressive increase in excitability, and a shift in direction of muscle twitches evoked by transcranial magnetic stimulation (TMS) toward the impending movement. By contrast, the directional characteristics of excitability changes in the opposite (passive) limb have not been fully characterized. Here we assessed how preparation of voluntary forces towards four spatially distinct visual targets with the left wrist alters muscle twitches and motor evoked potentials (MEPs) elicited by TMS of left motor cortex...
May 18, 2018: Journal of Physiology
https://www.readbyqxmd.com/read/29774621/increase-of-frontal-cerebral-blood-volume-during-transcranial-magnetic-stimulation-in-depression-is-related-to-treatment-effectiveness-a-pilot-study-with-near-infrared-spectroscopy
#6
Toshikazu Shinba, Nobutoshi Kariya, Saori Matsuda, Hanae Matsuda, Yusuke Obara
AIM: Alterations of cerebral blood flow have been reported in studies of depression treated by transcranial magnetic stimulation (TMS). However, the relationship between these changes in activity during stimulation and the effectiveness of TMS is not known. The aim of this study was to determine whether changes in frontal cerebral blood volume measured as frontal hemoglobin concentration (fHbC) during TMS are correlated with clinical outcomes of treatment. METHODS: Fifteen drug-resistant patients with depression underwent a standard treatment regimen of TMS to the left dorsolateral prefrontal cortex...
May 18, 2018: Psychiatry and Clinical Neurosciences
https://www.readbyqxmd.com/read/29773202/impaired-short-term-plasticity-in-restless-legs-syndrome-a-pilot-rtms-study
#7
Giuseppe Lanza, Bartolo Lanuzza, Debora Aricò, Mariagiovanna Cantone, Filomena Irene Ilaria Cosentino, Rita Bella, Giovanni Pennisi, Raffaele Ferri, Manuela Pennisi
BACKGROUND: Previous studies showed an impairment of the LTP-like plasticity to TMS in restless legs syndrome (RLS). Clinically, repetitive TMS (rTMS) was effective in alleviating the sensory-motor complaints of patients, although the effects induced by low-frequency (inhibitory) rTMS have not yet been investigated. An impaired LTD-like mechanism of cortical plasticity has been hypothesized, which we have directly assessed in this pilot study. METHODS: Motor evoked potentials (MEPs) from the right first dorsal interosseus muscle were recorded at the stimulus intensity of 110% of the resting motor threshold (rMT) from 13 right-handed patients and ten age-matched right-handed healthy controls...
June 2018: Sleep Medicine
https://www.readbyqxmd.com/read/29766712/highly-sensitive-membrane-based-pressure-sensors-meps-for-real-time-monitoring-of-catalytic-reactions
#8
Alessandra Zizzari, Monica Bianco, Loretta L Del Mercato, Antonio Sorarù, Mauro Carraro, Paolo Pellegrino, Elisabetta Perrone, Anna Grazia Monteduro, Marcella Bonchio, Rosaria Rinaldi, Ilenia Viola, Valentina Arima
Functional, flexible and integrated lab-on-chips, based on elastic membranes, are capable of fine response to external stimuli, so to pave the way for many applications as multiplexed sensors for a wide range of chemical, physical and biomedical processes. Here, we report on the use of elastic thin membranes (TMs), integrated with a reaction chamber, to fabricate a Membrane-based Pressure Sensor (MePS) for reaction monitoring. In particular, the TM becomes the key-element in the design of a highly sensitive MePS capable to monitor gaseous species production in dynamic and temporally fast processes with high resolution and reproducibility...
May 16, 2018: Analytical Chemistry
https://www.readbyqxmd.com/read/29766458/cerebellar-stimulation-evoked-prefrontal-electrical-synchrony-is-modulated-by-gaba
#9
Xiaoming Du, Laura M Rowland, Ann Summerfelt, Fow-Sen Choa, George F Wittenberg, Krista Wisner, Andrea Wijtenburg, Joshua Chiappelli, Peter Kochunov, L Elliot Hong
Cerebellar-prefrontal connectivity has been recognized as important for behaviors ranging from motor coordination to cognition. Many of these behaviors are known to involve excitatory or inhibitory modulations from the prefrontal cortex. We used cerebellar transcranial magnetic stimulation (TMS) with simultaneous electroencephalography (EEG) to probe cerebellar-evoked electrical activity in prefrontal cortical areas and used magnetic resonance spectroscopy (MRS) measures of prefrontal GABA and glutamate levels to determine if they are correlated with those potentials...
May 15, 2018: Cerebellum
https://www.readbyqxmd.com/read/29764287/function-of-a-membrane-embedded-domain-evolutionarily-multiplied-in-the-gpi-lipid-anchor-pathway-proteins-pig-b-pig-m-pig-u-pig-w-pig-v-and-pig-z
#10
Birgit Eisenhaber, Swati Sinha, Wing-Cheong Wong, Frank Eisenhaber
Distant homology relationships among proteins with many transmembrane regions (TMs) are difficult to detect as they are clouded by the TMs' hydrophobic compositional bias and mutational divergence in connecting loops. In the case of several GPI lipid anchor biosynthesis pathway components, the hidden evolutionary signal can be revealed with dissectHMMER, a sequence similarity search tool focusing on fold-critical, high complexity sequence segments. We find that a sequence module with 10 TMs in PIG-W, described as acyl transferase, is homologous to PIG-U, a transamidase subunit without characterized molecular function, and to mannosyltransferases PIG-B, PIG-M, PIG-V and PIG-Z...
May 15, 2018: Cell Cycle
https://www.readbyqxmd.com/read/29763711/efficacy-and-acceptability-of-non-invasive-brain-stimulation-for-the-treatment-of-adult-unipolar-and-bipolar-depression-a-systematic-review-and-meta-analysis-of-randomised-sham-controlled-trials
#11
REVIEW
Julian Mutz, Daniel R Edgcumbe, Andre R BrunoniMD, Cynthia H Y FuMD
We examined the efficacy and acceptability of non-invasive brain stimulation in adult unipolar and bipolar depression. Randomised sham-controlled trials of transcranial direct current stimulation (tDCS), transcranial magnetic stimulation (TMS) and theta-burst stimulation (TBS), without co-initiation of another treatment, were included. We analysed effects on response, remission, all-cause discontinuation rates and continuous depression severity measures. Fifty-six studies met our criteria for inclusion (N  = 3,058, mean age = 44...
May 12, 2018: Neuroscience and Biobehavioral Reviews
https://www.readbyqxmd.com/read/29762886/automatic-m1-so-montage-headgear-for-transcranial-direct-current-stimulation-tdcs-suitable-for-home-and-high-throughput-in-clinic-applications
#12
Helena Knotkova, Alexa Riggs, Destiny Berisha, Helen Borges, Henry Bernstein, Vaishali Patel, Dennis Q Truong, Gozde Unal, Denis Arce, Abhishek Datta, Marom Bikson
OBJECTIVES: Non-invasive transcranial direct current stimulation (tDCS) over the motor cortex is broadly investigated to modulate functional outcomes such as motor function, sleep characteristics, or pain. The most common montages that use two large electrodes (25-35 cm2 ) placed over the area of motor cortex and contralateral supraorbital region (M1-SO montages) require precise measurements, usually using the 10-20 EEG system, which is cumbersome in clinics and not suitable for applications by patients at home...
May 15, 2018: Neuromodulation: Journal of the International Neuromodulation Society
https://www.readbyqxmd.com/read/29760086/mapping-the-functional-anatomy-of-orai1-transmembrane-domains-for-crac-channel-gating
#13
Priscilla S-W Yeung, Megumi Yamashita, Christopher E Ing, Régis Pomès, Douglas M Freymann, Murali Prakriya
Store-operated Orai1 channels are activated through a unique inside-out mechanism involving binding of the endoplasmic reticulum Ca2+ sensor STIM1 to cytoplasmic sites on Orai1. Although atomic-level details of Orai structure, including the pore and putative ligand binding domains, are resolved, how the gating signal is communicated to the pore and opens the gate is unknown. To address this issue, we used scanning mutagenesis to identify 15 residues in transmembrane domains (TMs) 1-4 whose perturbation activates Orai1 channels independently of STIM1...
May 14, 2018: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/29759942/tms-evoked-n100-reflects-local-gaba-and-glutamate-balance
#14
Xiaoming Du, Laura M Rowland, Ann Summerfelt, Andrea Wijtenburg, Joshua Chiappelli, Krista Wisner, Peter Kochunov, Fow-Sen Choa, L Elliot Hong
BACKGROUND: Animal studies suggest that synchronized electrical activities in the brain are regulated by the primary inhibitory and excitatory neurotransmitters gamma-aminobutyric acid (GABA) and glutamate, respectively. Identifying direct evidence that this same basic chemical-electrical neuroscience principle operates in the human brains is critical for translation of neuroscience to pathological research. OBJECTIVE/HYPOTHESIS: We hypothesize that the background neurochemical concentrations may affect the cortical excitability probed by transcranial magnetic stimulation (TMS)...
May 4, 2018: Brain Stimulation
https://www.readbyqxmd.com/read/29759035/a-novel-missense-mutation-in-slc5a5-gene-in-a-sudanese-family-with-congenital-hypothyroidism
#15
Yui Watanabe, Reham Shareef Ebrhim, Mohamed A Abdullah, Roy E Weiss
Thyroid hormone synthesis requires the presence of iodide. The sodium iodide symporter (NIS) is a glycoprotein which mediates the active uptake of iodide from the blood stream into the thyroid grand. NIS defects due to SLC5A5 gene mutations are known to cause congenital hypothyroidism (CH). The proposita is a 28-year-old female whose origin is the North Sudan where neonatal screening for CH is not available. She presented with severe constipation and a goiter at the age of 40 days. Laboratory testing confirmed CH and she was started on levothyroxine (L-T4)...
May 15, 2018: Thyroid: Official Journal of the American Thyroid Association
https://www.readbyqxmd.com/read/29758954/the-use-of-transcranial-magnetic-stimulation-to-evaluate-cortical-excitability-of-lower-limb-musculature-challenges-and-opportunities
#16
Trisha M Kesar, James W Stinear, Steven L Wolf
Neuroplasticity is a fundamental yet relatively unexplored process that can impact rehabilitation of lower extremity (LE) movements. Transcranial magnetic stimulation (TMS) has gained widespread application as a non-invasive brain stimulation technique for evaluating neuroplasticity of the corticospinal pathway. However, a majority of TMS studies have been performed on hand muscles, with a paucity of TMS investigations focused on LE muscles. This perspective review paper proposes that there are unique methodological challenges associated with using TMS to evaluate corticospinal excitability of lower limb muscles...
May 5, 2018: Restorative Neurology and Neuroscience
https://www.readbyqxmd.com/read/29756238/otopathologic-evaluation-of-temporalis-fascia-grafts-following-successful-tympanoplasty-in-humans
#17
Danielle R Trakimas, Reuven Ishai, Iman Ghanad, Nicole L Black, Elliott D Kozin, Jeffrey Tao Cheng, Aaron K Remenschneider
OBJECTIVE: Temporalis fascia is a commonly used graft material in tympanoplasty; however, little is known about how the histological structure of fascia remodels postimplantation. Herein, we aim to quantify the pre- and postoperative microstructure of temporalis fascia and compare histological findings to the native tympanic membrane (TM). METHODS: Temporal bone specimens having undergone successful subtotal or total drum replacement using temporalis fascia were identified (n = 3)...
May 14, 2018: Laryngoscope
https://www.readbyqxmd.com/read/29753844/contextualizing-action-observation-in-the-predictive-brain-causal-contributions-of-prefrontal-and-middle-temporal-areas
#18
Lucia Amoruso, Alessandra Finisguerra, Cosimo Urgesi
Context facilitates the recognition of forthcoming actions by pointing to which intention is likely to drive them. This intention is thought to be estimated in a ventral pathway linking MTG with frontal regions and to further impact on the implementation of sensory predictions within the action observation network (AON). Additionally, when conflicting intentions are estimated from context, the DLPFC may bias action selection. However, direct evidence for the contribution of these areas to context-embedded action representations in the AON is still lacking...
May 10, 2018: NeuroImage
https://www.readbyqxmd.com/read/29753579/a-reappraisal-of-pain-paired-associative-stimulation-suggesting-motor-inhibition-at-spinal-level
#19
Martine Gavaret, Samar S Ayache, Veit Mylius, Alaa Mhalla, Moussa A Chalah, Jean-Pascal Lefaucheur
OBJECTIVES: Paired associative stimulation (PAS) can modulate motor excitability and consists of delivering repeated pairs of peripheral sensory stimulation combined with transcranial magnetic stimulation (TMS) over the contralateral motor cortex. Our objective was to evaluate the effect of a PAS protocol using a painful stimulation. METHODS: Ten healthy volunteers underwent pain-PAS protocol consisting of 90 pairs of nociceptive stimulus over the right hand followed by an image-guided navigated TMS of the contralateral motor cortex, delivered at 0...
May 9, 2018: Neurophysiologie Clinique, Clinical Neurophysiology
https://www.readbyqxmd.com/read/29744797/the-role-of-medial-prefrontal-cortex-in-processing-emotional-self-referential-information-a-combined-tms-fmri-study
#20
Nicola De Pisapia, Guido Barchiesi, Jorge Jovicich, Luigi Cattaneo
In this study we investigate the neural basis of emotional content in self-referential processing by using a combination of off-line repetitive Transcranial Magnetic Stimulation (rTMS) applied to the medial prefrontal cortex (mPFC) and whole-brain functional Magnetic Resonance Imaging (fMRI).We applied effective or ineffective (sham) 1-Hz rTMS to the mPFC of 14 healthy participants who immediately thereafter underwent fMRI while performing a personality attribution task to self or to others. rTMS produced an increase in the participants' reaction time (≈ 60 msec) when processing negative attributes...
May 9, 2018: Brain Imaging and Behavior
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