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https://www.readbyqxmd.com/read/28653253/two-track-virtual-screening-approach-to-identify-both-competitive-and-allosteric-inhibitors-of-human-small-c-terminal-domain-phosphatase-1
#1
Hwangseo Park, Hye Seon Lee, Bonsu Ku, Sang-Rae Lee, Seung Jun Kim
Despite a wealth of persuasive evidence for the involvement of human small C-terminal domain phosphatase 1 (Scp1) in the impairment of neuronal differentiation and in Huntington's disease, small-molecule inhibitors of Scp1 have been rarely reported so far. This study aims to the discovery of both competitive and allosteric Scp1 inhibitors through the two-track virtual screening procedure. By virtue of the improvement of the scoring function by implementing a new molecular solvation energy term and by reoptimizing the atomic charges for the active-site Mg(2+) ion cluster, we have been able to identify three allosteric and five competitive Scp1 inhibitors with low-micromolar inhibitory activity...
June 26, 2017: Journal of Computer-aided Molecular Design
https://www.readbyqxmd.com/read/28652360/simulating-tactile-signals-from-the-whole-hand-with-millisecond-precision
#2
Hannes P Saal, Benoit P Delhaye, Brandon C Rayhaun, Sliman J Bensmaia
When we grasp and manipulate an object, populations of tactile nerve fibers become activated and convey information about the shape, size, and texture of the object and its motion across the skin. The response properties of tactile fibers have been extensively characterized in single-unit recordings, yielding important insights into how individual fibers encode tactile information. A recurring finding in this extensive body of work is that stimulus information is distributed over many fibers. However, our understanding of population-level representations remains primitive...
June 26, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28652239/targeting-homoserine-dehydrogenase-from-paracoccidioides-genus-against-systemic-fungal-infections
#3
Mariane C Bagatin, Arethusa L Pimentel, Débora C Biavatti, Ernani A Basso, Erika S Kioshima, Flavio A V Seixas, Gisele de F Gauze
This work evaluated new potential inhibitors of the enzyme homoserine dehydrogenase (HSD) from Paracoccidioides brasiliensis, one of the etiological agent of paracoccidioidomycosis. The tertiary structure of the protein bonded to the analogue NAD and L-homoserine was modeled by homology. The best output model was subjected to gradient minimization, redocking and molecular dynamics. Virtual screening simulations with 187,841 purchasable molecules from the Zinc database were performed. After the screenings, 14 molecules were selected and analyzed by ADMETox criteria, resulting in four compounds for in vitro assays...
June 26, 2017: Antimicrobial Agents and Chemotherapy
https://www.readbyqxmd.com/read/28651976/observational-learning-during-simulation-based-training-in-arthroscopy-is-it-useful-to-novices
#4
Marie-Eve LeBel, John Haverstock, Sayra Cristancho, Lucia van Eimeren, Gavin Buckingham
OBJECTIVE: Observing experts constitutes an important and common learning experience for surgical residents before operating under direct guidance. However, studies suggest that exclusively observing experts may induce suboptimal motor learning, and watching errors from non-experts performing simple motor tasks may generate better performance. We investigated whether observational learning is transferrable to arthroscopy learning using virtual reality (VR) simulation. SETTING/DESIGN: In our surgical simulation laboratory, we compared students learning basic skills on a VR arthroscopy simulator after watching an expert video demonstration of VR arthroscopy tasks or a non-expert video demonstration of the same tasks to a Control group without video demonstration...
June 23, 2017: Journal of Surgical Education
https://www.readbyqxmd.com/read/28649590/enhancing-data-visualisation-to-capture-the-simulator-sickness-phenomenon-on-the-usefulness-of-radar-charts
#5
Romain Chaumillon, Thomas Romeas, Charles Paillard, Delphine Bernardin, Guillaume Giraudet, Jean-François Bouchard, Jocelyn Faubert
The data presented in this article are related to the research article entitled "The use of transdermal scopolamine to solve methodological issues raised by gender differences in susceptibility to simulator sickness" (Chaumillon et al., 2017) [1]. In an outstanding first demonstration, Kennedy et al. [2] showed that the Simulator Sickness Questionnaire (SSQ) is an appropriate tool to suit the purposes of characterizing motion sickness experienced in virtual environments. This questionnaire has since been used in many scientific studies...
August 2017: Data in Brief
https://www.readbyqxmd.com/read/28649147/multiblock-high-order-large-eddy-simulation-of-powered-fontan-hemodynamics-towards-computational-surgery
#6
Yann T Delorme, Mark D Rodefeld, Steven H Frankel
Children born with only one functional ventricle must typically undergo a series of three surgeries to obtain the so-called Fontan circulation in which the blood coming from the body passively flows from the Vena Cavae (VCs) to the Pulmonary Arteries (PAs) through the Total Cavopulmonary Connection (TCPC). The circulation is inherently inefficient due to the lack of a subpulmonary ventricle. Survivors face the risk of circulatory sequelae and eventual failure for the duration of their lives. Current efforts are focused on improving the outcomes of Fontan palliation, either passively by optimizing the TCPC, or actively by using mechanical support...
January 17, 2017: Computers & Fluids
https://www.readbyqxmd.com/read/28646627/collecting-validity-evidence-for-simulation-based-assessment-of-point-of-care-ultrasound-skills
#7
Jesper Kørup Jensen, Liv Dyre, Mattis Enggaard Jørgensen, Lisbeth Anita Andreasen, Martin Grønnebaek Tolsgaard
OBJECTIVES: The aim of this study was to examine the validity of a simulator test designed to evaluate focused assessment with sonography for trauma (FAST) skills. METHODS: Participants included a group of ultrasound novices (n = 25) and ultrasound experts (n = 10). All participants had their FAST skills assessed using a virtual reality ultrasound simulator. Procedural performance on the 4 FAST windows was assessed by automated simulator metrics, which received a passing or failing score...
June 24, 2017: Journal of Ultrasound in Medicine: Official Journal of the American Institute of Ultrasound in Medicine
https://www.readbyqxmd.com/read/28645855/training-surgical-residents-with-a-haptic-robotic-central-venous-catheterization-simulator
#8
David F Pepley, Adam B Gordon, Mary A Yovanoff, Katelin A Mirkin, Scarlett R Miller, David C Han, Jason Z Moore
OJECTIVE: Ultrasound guided central venous catheterization (CVC) is a common surgical procedure with complication rates ranging from 5 to 21 percent. Training is typically performed using manikins that do not simulate anatomical variations such as obesity and abnormal vessel positioning. The goal of this study was to develop and validate the effectiveness of a new virtual reality and force haptic based simulation platform for CVC of the right internal jugular vein. DESIGN: A CVC simulation platform was developed using a haptic robotic arm, 3D position tracker, and computer visualization...
June 20, 2017: Journal of Surgical Education
https://www.readbyqxmd.com/read/28644986/designing-novel-inhibitors-against-histone-acetyltransferase-hat-%C3%A2-gcn5-of-plasmodium-falciparum
#9
Amarjeet Kumar, Krishanu Bhowmick, Kunwar Somesh Vikramdeo, Neelima Mondal, Naidu Subbarao, Suman Kumar Dhar
During active proliferation phase of intra-erythrocytic cycle, the genome of P. falciparum is regulated epigenetically and evolutionary conserved parasite-specific histone proteins are extensively acetylated. The reversible process of lysine acetylation, causing transcriptional activation and its deacetylation, causing transcriptional repression is regulated by balanced activities of HATs and HDACs. They are also known to regulate antigenic variations and gametocytic conversion in P. falciparum. These histone modifying enzymes have been identified as potential targets for development of anitmalarials in literature...
June 10, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28643607/diabetes-self-management-training-in-a-virtual-environment
#10
Louise Reagan, Katherine Pereira, Vanessa Jefferson, Kathryn Evans Kreider, Susan Totten, Gail D'Eramo Melkus, Constance Johnson, Allison Vorderstrasse
Diabetes self-management training (DSMT) improves diabetes health outcomes. However, low numbers of patients receive DSMT. Using virtual environments (VEs) for DSMT is an innovative approach to removing barriers for patients. The purpose of this paper is to describe the experience of health professionals and diabetes educators establishing and teaching DSMT in a VE, Diabetes LIVE© (Learning in Virtual Environments), and the implications for future use of VEs in DSMT. It was found that providing DSMT in a VE preserves real-time interaction between patients and educators...
June 1, 2017: Diabetes Educator
https://www.readbyqxmd.com/read/28642571/pharmacokinetic-and-pharmacodynamic-modeling-of-cyadox-against-clostridium-perfringens-in-swine
#11
Lei Yan, Shuyu Xie, Dongmei Chen, Yuanhu Pan, Yanfei Tao, Wei Qu, ZhenLi Liu, Zonghui Yuan, Lingli Huang
The purpose of this study was to evaluate the activity of cyadox against Clostridium perfringens in swine and optimize the dosage regimen using ex vivo pharmacokinetic-pharmacodynamic (PK-PD) modeling. After oral administration, the ileum fluid of pigs containing the free cyadox was collected by implanted ultrafiltration probes. The Tmax, AUC24h, and CL/F of free cyadox in the ileum fluid were 1.96 h, 106.40 μg/h/mL, and 0.27 L/kg/h, respectively. Cyadox displayed a concentration-dependent killing action against C...
June 22, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28642083/colorectal-surgery-and-enhanced-recovery-impact-of-a-simulation-based-care-pathway-training-curriculum
#12
L Beyer-Berjot, P Pucher, V Patel, D A Hashimoto, P Ziprin, S Berdah, A Darzi, R Aggarwal
BACKGROUND: The aim was to determine whether a simulation-based care pathway approach (CPA) curriculum could improve compliance for enhanced recovery programs (ERP), and residents' participation in laparoscopic colorectal surgery (LCS). Indeed, trainee surgeons have limited access to LCS as primary operator, and ERP have improved patients' outcomes in colorectal surgery (CS). METHODS: All residents of our department were trained in a simulation-based CPA: perioperative training consisted in virtual patients built according to guidelines in both ERP and CS, whilst intraoperative training involved a virtual reality simulator curriculum...
June 19, 2017: Journal of Visceral Surgery
https://www.readbyqxmd.com/read/28641969/determining-3d-kinematics-of-the-hip-using-video-fluoroscopy-guidelines-for-balancing-radiation-dose-and-registration-accuracy
#13
Fabio D'Isidoro, Patrik Eschle, Thomas Zumbrunn, Christian Sommer, Stephan Scheidegger, Stephen J Ferguson
BACKGROUND: Video fluoroscopy is a technique currently used to retrieve the in vivo three-dimensional kinematics of human joints during activities of daily living. Minimization of the radiation dose absorbed by the subject during the measurement is a priority and has not been thoroughly addressed so far. This issue is critical for the motion analysis of the hip joint, because of the proximity of the gonads. The aims of this study were to determine the x-ray voltage and the irradiation angle that minimize the effective dose and to achieve the best compromise between delivered dose and accuracy in motion retrieval...
May 25, 2017: Journal of Arthroplasty
https://www.readbyqxmd.com/read/28641512/molecular-docking-and-molecular-dynamics-simulation-based-approach-to-explore-the-dual-inhibitor-against-hiv-1-reverse-transcriptase-and-integrase
#14
Subhash Chander, Rajan Kumar Pandey, Ashok Penta, Bhanwar Singh Choudhary, Manish Sharma, Ruchi Malik, Vijay Kumar Prajapati, Sankaranarayanan Murugesan
HIV integrase (IN) and reverse transcriptase (RT) are key enzymes for the replication of HIV-1. DNA polymerase and ribonuclease H (RNase H) are the two catalytic domains of HIV-1 RT which are validated as drug targets because of their essence for replication. IN and RNase H domain of RT share the striking structural similarity; it contains conserved DDE triad (two aspartates and one glutamate) and a pair of divalent Mg2+/Mn2+ ions at their catalytic core domain. Therefore, the search of compounds with dual inhibition of IN and RNase H can be the viable and more efficacious approach for the drug development against both wild and drug resistance strains of HIV...
June 15, 2017: Combinatorial Chemistry & High Throughput Screening
https://www.readbyqxmd.com/read/28637947/neurosurgical-virtual-reality-simulation-for-brain-tumor-using-high-definition-computer-graphics-a-review-of-the-literature
#15
Taichi Kin, Hirofumi Nakatomi, Naoyuki Shono, Seiji Nomura, Toki Saito, Hiroshi Oyama, Nobuhito Saito
Simulation and planning of surgery using a virtual reality model is becoming common with advances in computer technology. In this study, we conducted a literature search to find trends in virtual simulation of surgery for brain tumors. A MEDLINE search for "neurosurgery AND (simulation OR virtual reality)" retrieved a total of 1,298 articles published in the past 10 years. After eliminating studies designed solely for education and training purposes, 28 articles about the clinical application remained. The finding that the vast majority of the articles were about education and training rather than clinical applications suggests that several issues need be addressed for clinical application of surgical simulation...
June 22, 2017: Neurologia Medico-chirurgica
https://www.readbyqxmd.com/read/28637405/molecular-dynamics-simulations-challenges-and-opportunities-a-biologist-s-prospective
#16
Indu Kumari, Padmani Sandhu, Mushtaq Ahmed, Yusuf Akhter
Molecular dynamics (MD) is a computational technique which is used to study biomolecules in virtual environment. Each of the constituent atoms represents a particle and hence the biomolecule embodies a multi-particle mechanical system analyzed within a simulation box during MD analysis. The potential energies of the atoms are explained by a mathematical expression consisting of different forces and space parameters. There are various software and force fields that have been developed for MD studies of the biomolecules...
June 21, 2017: Current Protein & Peptide Science
https://www.readbyqxmd.com/read/28634889/the-efficacy-of-airflow-and-seat-vibration-on-reducing-visually-induced-motion-sickness
#17
Sarah D'Amour, Jelte E Bos, Behrang Keshavarz
Visually induced motion sickness (VIMS) is a well-known sensation in virtual environments and simulators, typically characterized by a variety of symptoms such as pallor, sweating, dizziness, fatigue, and/or nausea. Numerous methods to reduce VIMS have been previously introduced; however, a reliable countermeasure is still missing. In the present study, the effect of airflow and seat vibration to alleviate VIMS was investigated. Eighty-two participants were randomly assigned to one of four groups (airflow, vibration, combined airflow and vibration, and control) and then exposed to a 15 min long video of a bicycle ride shot from first-person view...
June 20, 2017: Experimental Brain Research. Experimentelle Hirnforschung. Expérimentation Cérébrale
https://www.readbyqxmd.com/read/28634632/can-a-virtual-reality-surgical-simulation-training-provide-a-self-driven-and-mentor-free-skills-learning-investigation-of-the-practical-influence-of-the-performance-metrics-from-the-virtual-reality-robotic-surgery-simulator-on-the-skill-learning-and-associated
#18
Gyusung I Lee, Mija R Lee
BACKGROUND: While it is often claimed that virtual reality (VR) training system can offer self-directed and mentor-free skill learning using the system's performance metrics (PM), no studies have yet provided evidence-based confirmation. This experimental study investigated what extent to which trainees achieved their self-learning with a current VR simulator and whether additional mentoring improved skill learning, skill transfer and cognitive workloads in robotic surgery simulation training...
June 20, 2017: Surgical Endoscopy
https://www.readbyqxmd.com/read/28634628/standardizing-hysteroscopy-teaching-development-of-a-curriculum-using-the-delphi-method
#19
Marie-Emmanuelle Neveu, Elodie Debras, Julien Niro, Hervé Fernandez, Pierre Panel
BACKGROUND: Hysteroscopy is performed often and in many indications but is challenging to learn. Hands-on training in live patients faces ethical, legal, and economic obstacles. Virtual reality simulation may hold promise as a hysteroscopy training tool. No validated curriculum specific in hysteroscopy exists. The aim of this study was to develop a hysteroscopy curriculum, using the Delphi method to identify skill requirements. METHODS: Based on a literature review using the key words "curriculum," "simulation," and "hysteroscopy," we identified five technical and non-technical areas in which skills were required...
June 20, 2017: Surgical Endoscopy
https://www.readbyqxmd.com/read/28634131/cost-effectiveness-of-pre-versus-post-liver-transplant-hepatitis-c-treatment-with-direct-acting-antivirals
#20
Sumeyye Samur, Brian Kues, Turgay Ayer, Mark S Roberts, Fasiha Kanwal, Chin Hur, Drew Michael S Donnell, Raymond T Chung, Jagpreet Chhatwal
BACKGROUND & AIMS: Oral direct-acting antivirals (DAAs) for hepatitis C virus (HCV) treatment offer new hope to both pre- and post-liver transplant (LT) patients. However, whether to treat HCV patients pre- versus post-LT is not clear, as treatment can improve liver function but could reduce the chance of receiving a LT while on the waiting list. Our objective was to evaluate the cost-effectiveness of pre-LT versus post-LT HCV treatment with oral DAAs in decompensated cirrhotic patients on the LT waiting list...
June 17, 2017: Clinical Gastroenterology and Hepatology
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