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Multi-state model

Alberto Perez, Florian Sittel, Gerhard Stock, Ken A Dill
The molecular actions of proteins occur along reaction coordinates. Current computer methods have limited ability to explore them. We describe a fast protocol called MELD-path that: (1) efficiently samples relevant conformational states via MELD, an accelerator of Molecular Dynamics (MD), (2) seeds multiple short MD trajectories from MELD states, then (3) constructs Markov State Models (MSM) that give the routes and kinetics. We tested the method against extensive (multi μs) MD simulations of the right-handed- to left-handed-helix transition of a 9-mer peptide of AIB, the symmetry of which allows us to establish convergence...
March 16, 2018: Journal of Chemical Theory and Computation
Xu Zhao, Lihua Dou, Zhong Su, Ning Liu
A snake robot is a type of highly redundant mobile robot that significantly differs from a tracked robot, wheeled robot and legged robot. To address the issue of a snake robot performing self-localization in the application environment without assistant orientation, an autonomous navigation method is proposed based on the snake robot's motion characteristic constraints. The method realized the autonomous navigation of the snake robot with non-nodes and an external assistant using its own Micro-Electromechanical-Systems (MEMS) Inertial-Measurement-Unit (IMU)...
March 16, 2018: Sensors
Jason M Stephens
There is often a divide between moral judgment and moral action; between what we believe we ought to do (or not do) and what we do. Knowledge of this divide is not new, and numerous theories have attempted to offer more robust accounts of ethical decision-making and moral functioning. Knowledge of widespread academic dishonesty among students is also not new, and several studies have revealed that many students report cheating despite believing it is wrong. The present study, involving cross-sectional survey data from a sample of secondary students ( N = 380) in the United States, contributes to the literature on this important area of theory and research by fulfilling three broad purposes...
2018: Frontiers in Psychology
Shuchao Pang, Mehmet A Orgun, Zhezhou Yu
BACKGROUND AND OBJECTIVES: The traditional biomedical image retrieval methods as well as content-based image retrieval (CBIR) methods originally designed for non-biomedical images either only consider using pixel and low-level features to describe an image or use deep features to describe images but still leave a lot of room for improving both accuracy and efficiency. In this work, we propose a new approach, which exploits deep learning technology to extract the high-level and compact features from biomedical images...
May 2018: Computer Methods and Programs in Biomedicine
Philippa R P Krahn, Sheldon M Singh, Venkat Ramanan, Labonny Biswas, Nicolas Yak, Kevan J T Anderson, Jennifer Barry, Mihaela Pop, Graham A Wright
BACKGROUND: Radiofrequency (RF) ablation has become a mainstay of treatment for ventricular tachycardia, yet adequate lesion formation remains challenging. This study aims to comprehensively describe the composition and evolution of acute left ventricular (LV) lesions using native-contrast cardiovascular magnetic resonance (CMR) during CMR-guided ablation procedures. METHODS: RF ablation was performed using an actively-tracked CMR-enabled catheter guided into the LV of 12 healthy swine to create 14 RF ablation lesions...
March 15, 2018: Journal of Cardiovascular Magnetic Resonance
Xinzijian Liu, Jian Liu
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD), Liu et al. [J. Chem. Phys. 145, 024103 (2016)] and Zhang et al. [J. Chem. Phys. 147, 034109 (2017)], for quantum statistical mechanics when a single potential energy surface is involved. We first define an effective potential function that is numerically favorable for MES-PIMD and then derive corresponding estimators in MES-PIMD for evaluating various physical properties...
March 14, 2018: Journal of Chemical Physics
David Picconi, Sergy Yu Grebenshchikov
This paper opens a series in which the photochemistry of the two lowest πσ* states of pyrrole and their interaction with each other and with the ground electronic state X̃ are studied using ab initio quantum mechanics. New 24-dimensional potential energy surfaces for the photodissociation of the N-H bond and the formation of the pyrrolyl radical are calculated using the multiconfigurational perturbation theory (CASPT2) for the electronic states X̃(ππ), 11 A2 (πσ*), and 11 B1 (πσ*) and locally diabatized...
March 14, 2018: Journal of Chemical Physics
Han Sun, Xiong Zhang, Yacong Zhao, Yu Zhang, Xuefei Zhong, Zhaowen Fan
The novel human-computer interface (HCI) using bioelectrical signals as input is a valuable tool to improve the lives of people with disabilities. In this paper, surface electromyography (sEMG) signals induced by four classes of wrist movements were acquired from four sites on the lower arm with our designed system. Forty-two features were extracted from the time, frequency and time-frequency domains. Optimal channels were determined from single-channel classification performance rank. The optimal-feature selection was according to a modified entropy criteria (EC) and Fisher discrimination (FD) criteria...
March 15, 2018: Sensors
Catriona Crossan, Hakim-Moulay Dehbi, Hilarie Williams, Neil Poulter, Anthony Rodgers, Stephen Jan, Simon Thom, Joanne Lord
INTRODUCTION: The 'Use of a Multi-drug Pill in Reducing cardiovascular Events' (UMPIRE) trial was a randomised controlled clinical trial evaluating the impact of a polypill strategy on adherence to indicated medication in a population with established cardiovascular disease (CVD) of or at high risk thereof. The aim of Researching the UMPIRE Processes for Economic Evaluation in the National Health Service (RUPEE NHS) is to estimate the potential health economic impact of a polypill strategy for CVD prevention within the NHS using UMPIRE trial and other relevant data...
March 14, 2018: BMJ Open
Amelia Gulliver, Alyssa R Morse, Niah Wilson, Ginny Sargent, Michelle Banfield
Partners in Recovery (PIR) is a nation-wide Australian program designed to improve coordinated care for people with severe and persistent mental health problems. This study evaluated PIR's effectiveness for individual and system-level outcomes. A total of 25 PIR participants (male = 7, female = 15, not stated = 3) provided data for the evaluation of the program across six community mental health service providers in Canberra, Australia. Individual-level measures included quality of life, social inclusion, and perceptions of recovery...
March 5, 2018: Evaluation and Program Planning
Jill Viglione
Currently, both researchers and criminal justice agencies recognize the need to consider evidence-based practices (EBPs) as means to provide effective supervision and reduce recidivism rates. Research documents the importance of organizational characteristics in relation to EBP adoption and implementation, including organizational climate, commitment to the organization, and cynicism for change. Using data collected through surveys of 251 probation staff nested within 12 probation agencies in the United States, the current study utilizes Hierarchical Linear Modeling to examine the association of these important organizational characteristics with probation staff reported attitudes toward EBPs...
April 2018: International Journal of Offender Therapy and Comparative Criminology
Valeria La Marca, Elena Gianchecchi, Alessandra Fierabracci
Type 1 diabetes (T1D) affects millions of people worldwide and is the prevalent form of all pediatric diabetes diagnoses. T1D is recognized to have an autoimmune etiology, since failure in specific self-tolerance mechanisms triggers immune reactions towards self-antigens and causes disease onset. Among all the different immunocytes involved in T1D etiopathogenesis, a relevant role of natural killer cells (NKs) is currently emerging. NKs represent the interface between innate and adaptive immunity; they intervene in the defense against infections and present, at the same time, typical features of the adaptive immune cells, such as expansion and generation of memory cells...
March 10, 2018: International Journal of Molecular Sciences
Yawen Huang, Ling Shao, Alejandro F Frangi
Multi-modality medical imaging is increasingly used for comprehensive assessment of complex diseases in either diagnostic examinations or as part of medical research trials. Different imaging modalities provide complementary information about living tissues. However, multi-modal examinations are not always possible due to adversary factors, such as patient discomfort, increased cost, prolonged scanning time, and scanner unavailability. In additionally, in large imaging studies, incomplete records are not uncommon owing to image artifacts, data corruption or data loss, which compromise the potential of multi-modal acquisitions...
March 2018: IEEE Transactions on Medical Imaging
Roslyn Dillon, Lisa J Croner, John Bucci, Stefanie N Kairs, Jia You, Sharon Beasley, Mark Blimline, Rochele B Carino, Vicky C Chan, Danissa Cuevas, Jeff Diggs, Megan Jennings, Jacob Levy, Ginger Mina, Alvin Yee, Bruce Wilcox
Early detection of colorectal cancer (CRC) is key to reducing associated mortality. Despite the importance of early detection, approximately 40% of individuals in the United States between the ages of 50-75 have never been screened for CRC. The low compliance with colonoscopy and fecal-based screening may be addressed with a non-invasive alternative such as a blood-based test. We describe here the analytical validation of a multiplexed blood-based assay that measures the plasma concentrations of 15 proteins to assess advanced adenoma (AA) and CRC risk in symptomatic patients...
February 23, 2018: Journal of Pharmaceutical and Biomedical Analysis
Daniel K Burnell, Jie Xu, Scott K Hansen, Lawrence S Sims, Charles R Faust
Many studies indicate that small-scale heterogeneity and/or mobile-immobile mass exchange produce transient non-Fickian plume behavior that is not well captured by the use of the standard, deterministic advection-dispersion equation (ADE). An extended ADE modeling framework is presented here that is based on continuous time random walk (CTRW) theory. It can be used to characterize non-Fickian transport coupled with simultaneous sequential first-order reactions (e.g. biodegradation or radioactive decay) for multiple degrading contaminants such as chlorinated solvents, RDX, pesticides, and radionuclides...
March 13, 2018: Ground Water
Tae Yoon Lee, Kyudong Han, Dwhyte O Barrett, Sunggook Park, Steven A Soper, Michael C Murphy
A method for the design, construction, and assembly of modular, polymer-based, microfluidic devices using simple micro-assembly technology was demonstrated to build an integrated fluidic system consisting of vertically stacked modules for carrying out multi-step molecular assays. As an example of the utility of the modular system, point mutation detection using the ligase detection reaction (LDR) following amplification by the polymerase chain reaction (PCR) was carried out. Fluid interconnects and standoffs ensured that temperatures in the vertically stacked reactors were within ± 0...
January 2018: Sensors and Actuators. B, Chemical
Ben Ridley, Armin M Nagel, Mark Bydder, Adil Maarouf, Jan-Patrick Stellmann, Soraya Gherib, Jeremy Verneuil, Patrick Viout, Maxime Guye, Jean-Philippe Ranjeva, Wafaa Zaaraoui
Sodium (23 Na) MRI proffers the possibility of novel information for neurological research but also particular challenges. Uncertainty can arise in in vivo23 Na estimates from signal losses given the rapidity of T2* decay due to biexponential relaxation with both short (T2 *short ) and long (T2 *long ) components. We build on previous work by characterising the decay curve directly via multi-echo imaging at 7 T in 13 controls with the requisite number, distribution and range to assess the distribution of both in vivo T2 *short and T2 *long and in variation between grey and white matter, and subregions...
March 12, 2018: Scientific Reports
Frank G Sandmann, Laura Shallcross, Natalie Adams, David J Allen, Pietro G Coen, Annette Jeanes, Zisis Kozlakidis, Lesley Larkin, Fatima Wurie, Julie V Robotham, Mark Jit, Sarah R Deeny
Background: Norovirus places a substantial burden on healthcare systems, arising from infected patients, disease outbreaks, beds kept unoccupied for infection control, and staff absences due to infection. In settings with high rates of bed occupancy, opportunity costs arise from patients who cannot be admitted due to beds being unavailable. With several treatments and vaccines against norovirus in development, quantifying the expected economic burden is timely. Methods: The number of inpatients with norovirus-associated gastroenteritis in England were modelled using infectious and non-infectious gastrointestinal Hospital Episode Statistics codes and laboratory reports of gastrointestinal pathogens collected at Public Health England...
February 26, 2018: Clinical Infectious Diseases: An Official Publication of the Infectious Diseases Society of America
Tanmay Pal, Pranab Kumar Dutta, Srinivasu Maka
Periodic Breathing (PB) is a diseased condition of the cardiorespiratory system, and mathematically it is modelled as an oscillation. Modeling approaches replicate periodic oscillation in the minute ventilation due to a higher than normal gain of the feedback signals from the chemoreceptors coupled with a longer than normal latency in feedback, and do not consider the waxing-waning pattern of the oronasal airflow. In this work, a noted regulation model is extended by integrating respiratory mechanics and respiratory Central Pattern Generator (rCPG) model, using modulation-demodulation1 hypothesis...
March 8, 2018: Respiratory Physiology & Neurobiology
Heyu Li, Qingqing Sang, Junzi Wu, Gareth R Williams, Haijun Wang, Shiwei Niu, Jianrong Wu, Li-Min Zhu
To prepare temperature and pH dual-responsive drug delivery systems, the thermosensitive polymer poly(N-isopropylacrylamide) (PNIPAAm) was first synthesized by free-radical polymerization. It was then co-dissolved with the pH-sensitive polymer Eudragit® L 100-55 (EL100-55) and processed into fibers using electrospinning. Ketoprofen (KET), a model drug, was also incorporated into the composite fibers, and fibers based on a single polymer additionally prepared. The fibers had smooth cylindrical morphologies, and no obvious phase separation could be seen...
March 8, 2018: International Journal of Pharmaceutics
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