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https://www.readbyqxmd.com/read/28437748/rational-and-timely-haemostatic-interventions-following-cardiac-surgery-coagulation-factor-concentrates-or-blood-bank-products
#1
Mariann Tang, Christian Fenger-Eriksen, Per Wierup, Jacob Greisen, Jørgen Ingerslev, Vibeke Hjortdal, Benny Sørensen
BACKGROUND: Cardiac surgery may cause a serious coagulopathy leading to increased risk of bleeding and transfusion demands. Blood bank products are commonly first line haemostatic intervention, but has been associated with hazardous side effect. Coagulation factor concentrates may be a more efficient, predictable, and potentially a safer treatment, although prospective clinical trials are needed to further explore these hypotheses. This study investigated the haemostatic potential of ex vivo supplementation of coagulation factor concentrates versus blood bank products on blood samples drawn from patients undergoing cardiac surgery...
April 5, 2017: Thrombosis Research
https://www.readbyqxmd.com/read/28437629/design-and-development-of-benzoxazole-derivatives-with-toll-like-receptor-9-antagonism
#2
Swarnali Roy, Ayan Mukherjee, Barnali Paul, Oindrila Rahaman, Shounak Roy, Gundaram Maithri, Bandaru Ramya, Sourav Pal, Dipyaman Ganguly, Arindam Talukdar
Toll-like receptor 9 (TLR9) is a major therapeutic target for numerous inflammatory disorders. Development of small molecule inhibitors for TLR9 remains largely empirical due to lack of structural understanding of potential TLR9 antagonism by small molecules and due to the unusual topology of the ligand binding surface of the receptor. To develop a structural model for rational design of small molecule TLR9 antagonists, an enhanced homology model of human TLR9 (hTLR9) was constructed. Binding mode analysis of a series of molecules having characteristic molecular geometry, flexibility and basicity was conducted based on crystal structure of the inhibitory DNA (iDNA) bound to horse and bovine TLR9...
April 5, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28437617/electrostatic-origin-of-red-solvatochromic-shift-of-dfhbdi-in-rna-spinach
#3
Samik Bose, Suman Chakrabarty, Debashree Ghosh
Interactions with environment tune the spectral properties of biological chromophores, e.g. fluorescent proteins. Understanding of the relative contribution of the various types of non-covalent interactions in the spectral shifts can provide rational design principles towards developing new fluorescent probes. In this work, we investigate the origin of the red-shift in the absorption spectra of difluoro hydroxybenzylidene dimethyl imidazolinone (DFHBDI) chromophore in RNA Spinach as compared to the aqueous solution...
April 24, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28437612/combinatorial-library-based-on-restriction-enzyme-mediated-modular-assembly
#4
Cuiping Ma, Chao Liang, Yifan Wang, Mei Pan, Qianqian Jiang, Chao Shi
Combinatorial approaches in directed evolution were proven to be more efficient for exploring sequence space and innovating the function of protein. We presented modular assembly of secondary structures (MASS) for constructing a combinatorial library. In this approach, secondary structure elements were extracted from natural existing proteins, the common linkers were flanking secondary structure elements, then digested by Hinf I restriction endonuclease that was used in the construction of combinatorial library for the first time...
April 24, 2017: ACS Combinatorial Science
https://www.readbyqxmd.com/read/28437494/patellofemoral-pain-an-enigma-explained-by-homeostasis-and-common-sense
#5
William R Post, Scott F Dye
We present a rational, scientific, low-risk approach to patellofemoral pain (anterior knee pain) based on an understanding of tissue homeostasis. Loss of tissue homeostasis from overload and/or injury produces pain. Bone overload and synovial inflammation are common sources of such pain. Chondromalacia and malalignment are findings that almost always do not need to be "corrected" to relieve pain. Patience and persistence in nonoperative care results in consistent success. Surgery should be rare and done only after extensive nonoperative management and in the setting of clearly defined pathology...
March 2017: American Journal of Orthopedics
https://www.readbyqxmd.com/read/28437097/total-syntheses-of-vancomycin-related-glycopeptide-antibiotics-and-key-analogues
#6
Akinori Okano, Nicholas A Isley, Dale L Boger
A review of efforts that have provided total syntheses of vancomycin and related glycopeptide antibiotics, their agylcons, and key analogues is provided. It is a tribute to developments in organic chemistry and the field of organic synthesis that not only can molecules of this complexity be prepared today by total synthesis but such efforts can be extended to the preparation of previously inaccessible key analogues that contain deep-seated structural changes. With the increasing prevalence of acquired bacterial resistance to existing classes of antibiotics and with the emergence of vancomycin-resistant pathogens (VRSA and VRE), the studies pave the way for the examination of synthetic analogues rationally designed to not only overcome vancomycin resistance but provide the foundation for the development of even more powerful and durable antibiotics...
April 24, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28437094/rational-design-of-an-ultrasensitive-quorum-sensing-switch
#7
Weiqian Zeng, Pei Du, Qiuli Lou, Lili Wu, Haoqian M Zhang, Chunbo Lou, Hongli Wang, Qi Ouyang
One of the purposes of synthetic biology is to develop rational methods that accelerate the design of genetic circuits, saving time and effort spent on experiments and providing reliably predictable circuit performance. We applied a reverse engineering approach to design an ultrasensitive transcriptional quorum-sensing switch. We want to explore how systems biology can guide synthetic biology in the choice of specific DNA sequences and their regulatory relations to achieve a targeted function. The workflow comprises network enumeration that achieves the target function robustly, experimental restriction of the obtained candidate networks, global parameter optimization via mathematical analysis, selection and engineering of parts based on these calculations, and finally, circuit construction based on the principles of standardization and modularization...
April 24, 2017: ACS Synthetic Biology
https://www.readbyqxmd.com/read/28437080/comparison-of-tumor-penetration-of-podophyllotoxin-carboxymethylcellulose-conjugates-with-various-chemical-compositions-in-tumor-spheroid-culture-and-in-vivo-solid-tumor
#8
Yang Yang, Aniruddha Roy, Yucheng Zhao, Elijus Undzys, Shyh-Dar Li
Polymer conjugation is an attractive approach for delivering insoluble and highly toxic drugs to tumors. However, most reports in the literature only disclose the optimal composition without emphasizing rational design or composition optimization to achieve maximized biological effects. In this study, we aimed to demonstrate that composition of a polymer conjugate would determine its physiochemical characteristics, tumor penetration and, ultimately, the in vivo efficacy. We also aimed to examine whether the tumor spheroid model could generate comparable results with the in vivo tumor model in terms of tumor penetration and efficacy of the various polymer conjugates...
April 24, 2017: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/28437065/a-macrocyclic-peptide-ligand-binds-the-oncogenic-microrna-21-precursor-and-suppresses-dicer-processing
#9
Matthew D Shortridge, Matthew J Walker, Tom Pavelitz, Yu Chen, Gabriele Varani
MicroRNAs (miRNAs) help orchestrate cellular growth and survival through post-transcriptional mechanisms. The dysregulation of miRNA biogenesis can lead to cellular growth defects, chemotherapeutic resistance and plays a direct role in the development of many chronic diseases. Among these RNAs, miR-21 is consistently overexpressed in most human cancers leading to the down regulation of key tumor suppressing and pro-apoptotic factors; suggesting that inhibition of miR-21 biogenesis could reverse these negative effects...
April 24, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28437019/extending-unique-1d-borate-chains-to-3d-framework-by-introducing-metallic-nodes
#10
Guo-Yu Yang, Qi Wei, Shi-Jia Sun, Jie Zhang
Two novel alkali/alkaline-earth borates, Ba6[B6O9 (OH)6]2(H3BO3) (1) and Li7MAlB12O24 (M = Ba, Sr, Ca) (2a-c), with 1- and 3-D structures have been hydrothermally made and characterized. 1 features a rarely 1-D anionic chain built by hexaborate clusters of B6O11(OH)6 made of six BO4/ BO2(OH)2 tetrahedra. The anionic chains are embedded in the channels of Ba6-based wheel cluster open-framework. On the basis of the structural analyses of 1, by incorporating the rational Al atoms as the linkers and tuning the reaction conditions, the anhydrous borates 2a-c have been success-fully obtained, showing novel 3-D aluminoborates (ABOs) constructed from B6O14-based cluster chains and AlO6 octa-hedra...
April 24, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28436914/a-time-variant-log-linear-learning-approach-to-the-set-k-cover-problem-in-wireless-sensor-networks
#11
Changhao Sun
Toward the global optimality of the SET K-COVER problem in wireless sensor networks, we view each sensor node as a rational player and propose a time variant log-linear learning algorithm (TVLLA) that relies on local information only. By defining the local utility as the normalized area covered by one node alone, we formulate the problem as a spatial potential game. The resulting optimal Nash equilibria correspond to the optimal partition. Such equilibria are obtained by designing a time varying parameter β that approaches infinity with time...
April 19, 2017: IEEE Transactions on Cybernetics
https://www.readbyqxmd.com/read/28436898/extended-polynomial-growth-transforms-for-design-and-training-of-generalized-support-vector-machines
#12
Ahana Gangopadhyay, Oindrila Chatterjee, Shantanu Chakrabartty
Growth transformations constitute a class of fixed-point multiplicative update algorithms that were originally proposed for optimizing polynomial and rational functions over a domain of probability measures. In this paper, we extend this framework to the domain of bounded real variables which can be applied towards optimizing the dual cost function of a generic support vector machine (SVM). The approach can, therefore, not only be used to train traditional soft-margin binary SVMs, one-class SVMs, and probabilistic SVMs but can also be used to design novel variants of SVMs with different types of convex and quasi-convex loss functions...
April 17, 2017: IEEE Transactions on Neural Networks and Learning Systems
https://www.readbyqxmd.com/read/28436646/filaments-with-affinity-binding-and-wet-strength-can-be-achieved-by-spinning-bifunctional-cellulose-nanofibrils
#13
Maija Vuoriluoto, Hannes Orelma, Meri Johanna Lundahl, Maryam Borghei, Orlando J Rojas
We demonstrate benzophenone (BP) conjugation via amine-reactive esters onto oxidized cellulosic fibers that were used as precursors, after microfluidization, of photo-active cellulose nanofibrils (CNF). From these fibrils, cellulose I filaments were synthesized by hydrogel spinning in an anti-solvent followed by fast bi-radical UV crosslinking. As a result, the BP-CNF filaments developed a wet tensile strength of up to ~105 MPa (a remarkable retention of ~80% of the dry strength). Thus, the principal limitation of these emerging materials was resolved (< 0...
April 24, 2017: Biomacromolecules
https://www.readbyqxmd.com/read/28436608/a-fukui-function-guided-genetic-algorithm-assessment-on-structural-prediction-of-sin-n%C3%A2-%C3%A2-12-20-clusters
#14
Osvaldo Yañez, Alejandro Vásquez-Espinal, Diego Inostroza, Lina Ruiz, Ricardo Pino-Rios, William Tiznado
Theoretical studies are essential for the structural characterization of clusters, when it comes to rationalize their unique size-dependent properties and composition. However, the rapid growth of local minima on the potential energy surface (PES), with respect to cluster size, makes the candidate identification a challenging undertaking. In this article, we introduce a hybrid strategy to explore the PES of clusters. This proposal involves the use of a biased initial population of a genetic algorithm procedure...
April 24, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28436526/structural-implications-on-the-excitation-dynamics-of-fluorescent-3h-indolium-cations
#15
Ek Raj Thapaliya, Jaume Garcia-Amorós, Santi Nonell, Burjor Captain, Françisco M Raymo
Fluorescent 3H-indolium cations are valuable components for the realization of activatable fluorophores for bioimaging applications. Their relatively poor fluorescent quantum yields in organic solvents, however, appear to be in contradiction to their good performance in analytical methods based on single-molecule detection. The elucidation of the structural factors governing the excitation dynamics of these compounds is, therefore, essential to rationalize these effects and possibly guide the future design of activatable probes with improved performance...
April 24, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28436523/mechanistic-insights-into-the-selective-cyclization-of-indolines-with-alkynes-and-alkenes-to-produce-six-and-seven-membered-1-7-fused-indolines-via-rh-iii-catalysis-a-theoretical-study
#16
Lingli Han, Xinyu Zhang, Xingdong Wang, Fengyue Zhao, Shaojing Liu, Tao Liu
The coupling reaction mechanisms of the Rh(iii)-catalyzed redox-neutral C7-selective aryl C-H functionalization of indolines with alkynes and alkenes have been theoretically investigated with the aid of the density functional theory (DFT) calculations. Our calculation results indicate that the active catalyst in this system is the cationic species [Cp*Rh(OAc)](+) (2cat) instead of the neutral species Cp*Rh(OAc)2 (1cat). The origin of forming different products associated with using different coupling partners was also rationalized in detail...
April 24, 2017: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/28436463/relation-between-molecular-electronic-structure-and-nuclear-spin-induced-circular-dichroism
#17
Petr Štěpánek, Sonia Coriani, Dage Sundholm, Vasily A Ovchinnikov, Juha Vaara
The recently theoretically described nuclear spin-induced circular dichroism (NSCD) is a promising method for the optical detection of nuclear magnetization. NSCD involves both optical excitations of the molecule and hyperfine interactions and, thus, it offers a means to realize a spectroscopy with spatially localized, high-resolution information. To survey the factors relating the molecular and electronic structure to the NSCD signal, we theoretically investigate NSCD of twenty structures of the four most common nucleic acid bases (adenine, guanine, thymine, cytosine)...
April 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28436451/empirical-modeling-of-physiochemical-immune-response-of-multilayer-zinc-oxide-nanomaterials-under-uv-exposure-to-melanoma-and-foreskin-fibroblasts
#18
Muhammad Fakhar-E-Alam, M Waseem Akram, Seemab Iqbal, K S Alimgeer, M Atif, K Sultana, M Willander, Zhiming M Wang
Carcinogenesis is a complex molecular process starting with genetic and epigenetic alterations, mutation stimulation, and DNA modification, which leads to proteomic adaptation ending with an uncontrolled proliferation mechanism. The current research focused on the empirical modelling of the physiological response of human melanoma cells (FM55P) and human foreskin fibroblasts cells (AG01518) to the multilayer zinc oxide (ZnO) nanomaterials under UV-A exposure. To validate this experimental scheme, multilayer ZnO nanomaterials were grown on a femtotip silver capillary and conjugated with protoporphyrin IX (PpIX)...
April 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28436422/rational-design-of-non-resistant-targeted-cancer-therapies
#19
Francisco Martínez-Jiménez, John P Overington, Bissan Al-Lazikani, Marc A Marti-Renom
Drug resistance is one of the major problems in targeted cancer therapy. A major cause of resistance is changes in the amino acids that form the drug-target binding site. Despite of the numerous efforts made to individually understand and overcome these mutations, there is a lack of comprehensive analysis of the mutational landscape that can prospectively estimate drug-resistance mutations. Here we describe and computationally validate a framework that combines the cancer-specific likelihood with the resistance impact to enable the detection of single point mutations with the highest chance to be responsible of resistance to a particular targeted cancer therapy...
April 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28436382/template-free-fabrication-of-graphene-wrapped-mesoporous-znmn2o4-nanorings-as-anode-materials-for-lithium-ion-batteries
#20
Weiwei Zhou, Dong Wang, Limin Zhao, Chunyan Ding, Xingtao Jia, Yu Du, Guangwu Wen, Huatao Wang
We rationally designed a facile two-step approach to synthesize ZnMn2O4@G composite anode material for lithium-ion batteries (LIBs), involving a template-free fabrication of ZnMn2O4 nanorings and subsequent coating of graphene sheets. Notably, it is the first time that ring-like ZnMn2O4 nanostructure is reported. Moreover, our system has been demonstrated to be quite powerful in producing ZnMn2O4 nanorings regardless of the types of Zn and Mn-containging metal salts reactants. The well-known inside-out Ostwald ripening process is tentatively proposed to clarify the formation mechanism of the hollow nanorings...
April 24, 2017: Nanotechnology
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