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https://www.readbyqxmd.com/read/29036376/the-mechanism-and-high-free-energy-transition-state-of-lac-repressor-lac-operator-interaction
#1
Rituparna Sengupta, Michael W Capp, Irina A Shkel, M Thomas Record
Significant, otherwise-unavailable information about mechanisms and transition states (TS) of protein folding and binding is obtained from solute effects on rate constants. Here we characterize TS for lac repressor(R)-lac operator(O) binding by analyzing effects of RO-stabilizing and RO-destabilizing solutes on association (ka) and dissociation (kd) rate constants. RO-destabilizing solutes (urea, KCl) reduce ka comparably (urea) or more than (KCl) they increase kd, demonstrating that they destabilize TS relative to reactants and RO, and that TS exhibits most of the Coulombic interactions between R and O...
October 3, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/29035060/a-computational-study-investigating-the-energetics-and-kinetics-of-the-hnco-ch3-2nh-reaction-catalyzed-by-a-single-water-molecule
#2
Arathala Parandaman, Chanin B Tangtartharakul, Manoj Kumar, Joseph S Francisco, Amitabha Sinha
High level ab initio calculations are used to explore the energetics and kinetics for the formation of 1,1-dimethyl urea via the reaction of isocyanic acid (HNCO) with dimethyl amine (DMA) catalyzed by a single water molecule. Compared to the uncatalyzed HNCO+DMA reaction, the presence of a water molecule lowers the reaction barrier, defined here as the energy difference between the separated HNCO+DMA+H2O reactants and the transition state (TS), by ~23 kcal/mol. In addition to the HNCO+DMA+H2O reaction, the energetics of the analogous reactions involving respectively ammonia and methyl amine were also investigated...
October 16, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/29034933/isostaticity-and-the-solidification-of-semiflexible-polymer-melts
#3
Christian O Plaza-Rivera, Hong T Nguyen, Robert S Hoy
Using molecular dynamics simulations of a tangent-soft-sphere bead-spring polymer model, we examine the degree to which semiflexible polymer melts solidify at isostaticity. Flexible and stiff chains crystallize when they are isostatic as defined by appropriate degree-of-freedom-counting arguments. Semiflexible chains also solidify when isostatic if a generalized isostaticity criterion that accounts for the slow freezing out of configurational freedom as chain stiffness increases is employed. The configurational freedom associated with bond angles (θ) can be associated with the characteristic ratio C∞ = (1 + 〈cos(θ)〉)/(1 - 〈cos(θ)〉)...
October 16, 2017: Soft Matter
https://www.readbyqxmd.com/read/29031529/enhanced-surgical-outcomes-in-patients-with-skeletal-class-iii-facial-asymmetry-by-3-dimensional-surgical-simulation
#4
Ellen Wen-Ching Ko, Cheng-Hui Lin, Ying-An Chen, Yu-Ray Chen
PURPOSE: With the advance of image fusion techniques, the creation of 3-dimensional (3D) virtual head and 3D surgical simulations has provided previews of surgical procedures. The aim of this study was to investigate the surgical outcomes in patients receiving orthognathic surgery (OGS) with the guidance of 3D computer-assisted surgical simulation. PATIENTS AND METHODS: The study included 34 consecutive patients (15 men and 19 women; age, 18.1 to 33.0 yr) with skeletal Class III facial asymmetry who underwent bimaxillary OGS...
September 19, 2017: Journal of Oral and Maxillofacial Surgery
https://www.readbyqxmd.com/read/29031273/post-transition-state-dynamics-and-product-energy-partitioning-following-thermal-excitation-of-the-f%C3%A2-hch2cn-transition-state-disagreement-with-experiment
#5
Subha Pratihar, Xinyou Ma, Jing Xie, Rebecca Scott, Eric Gao, Branko Ruscic, Adelia J A Aquino, Donald W Setser, William L Hase
Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST...
October 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29030196/thiosemicarbazide-and-thiocarbohydrazide-functionalized-chitosan-as-ecofriendly-corrosion-inhibitors-for-carbon-steel-in-hydrochloric-acid-solution
#6
Dheeraj Singh Chauhan, K R Ansari, A A Sorour, M A Quraishi, H Lgaz, R Salghi
Organically functionalized chitosan macromolecules namely Chitosan-Thiosemicarbazide (CS-TS) and Chitosan-Thiocarbohydrazide (CS-TCH) were synthesized and evaluated as new corrosion inhibitors for mild steel corrosion in 1M HCl. The FTIR and (1)H NMR studies confirmed the formation of the derivatives. The corrosion tests were performed using weight loss method, electrochemical measurements, surface morphology (AFM), quantum chemical investigation and molecular dynamics simulation methods The maximum efficiency of 92% was obtained at a concentration as low as 200mgL(-1)...
October 10, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29029536/the-optimal-chemotherapeutic-regimen-in-d2-resected-locally-advanced-gastric-cancer-a-propensity-score-matched-analysis
#7
Jun Eul Hwang, Myung Seo Ki, Karham Kim, Sung-Hoon Jung, Hyun-Jeong Shim, Woo-Kyun Bae, Eu-Chang Hwang, Young Hoe Hur, Oh Jeong, Seong Yeob Ryu, Young Kyu Park, Sang-Hee Cho, Ju-Seog Lee, Ik-Joo Chung
Adjuvant chemotherapy using TS-1 or capecitabine plus oxaliplatin improves survival outcomes after radical gastrectomy, with both regimens showing similar efficacies. A total of 494 patients with stage II‒III gastric cancer who underwent curative D2 gastrectomy and received adjuvant chemotherapy from April 2004 to June 2014 were included in this study. 219 patients received TS-1, and 275 received platinum-based chemotherapy. The disease-free survival associated with adjuvant chemotherapy with TS-1 was compared with that associated with fluoropyrimidine plus platinum chemotherapy to identify the subgroups that would benefit most from platinum-based chemotherapy...
September 12, 2017: Oncotarget
https://www.readbyqxmd.com/read/29027644/treatment-of-empty-sella-associated-with-visual-impairment-a-systematic-review-of-chiasmapexy-techniques
#8
REVIEW
Lina Raffaella Barzaghi, Carmine Antonio Donofrio, Pietro Panni, Marco Losa, Pietro Mortini
PURPOSE: Chiasmapexy is a poorly described surgical procedure adopted to correct the downward displacement of suprasellar visual system (SVS) into an empty sella (ES) causing visual worsening. The aim of our study is to define the indications for extradural and intradural chiasmapexy. METHODS: A systematic literature review has been performed on MEDLINE database (US National Library of Medicine), including only articles that depicted cases of surgically treated patients affected by ES and progressive delayed visual worsening...
October 13, 2017: Pituitary
https://www.readbyqxmd.com/read/29027545/synergistic-treatment-of-ts
#9
Aditi U Gurkar, Toren Finkel
No abstract text is available yet for this article.
September 12, 2017: Oncotarget
https://www.readbyqxmd.com/read/29026275/a-case-of-45-x-47-xxx-mosaic-turner-syndrome-with-limb-length-discrepancy
#10
Nozomi Hishimura-Yonemaru, Koji Okuhara, Nobuhiro Takahashi, Hidefumi Tonoki, Susumu Iizuka, Toshihiro Tajima
Patients with Turner syndrome (TS) frequently show short stature and skeletal deformities, such as kyphosis and scoliosis. However, to the best of our knowledge, limb length discrepancy (LLD) has not yet been reported in patients with TS. The case of a 12-yr-old girl with 45,X/47,XXX mosaic TS showing LLD is herein presented. She was on GH therapy for short stature and was noted to have scoliosis in the standing position at a regular examination; however, the scoliosis became less evident in the supine position, which is indicative of LLD...
2017: Clinical Pediatric Endocrinology: Case Reports and Clinical Investigations: Official Journal of the Japanese Society for Pediatric Endocrinology
https://www.readbyqxmd.com/read/29024216/acrochordons-on-the-neck-a-remarkable-clinical-feature-of-tuberous-sclerosis-showing-different-patterns
#11
C Baykal
Sachs and Lipsker(1) recently published a few patients diagnosed with tuberous sclerosis (TS) presenting with multiple loosely arranged acrochordons (molluscum pendulum) located on the posterior neck showing a lace-like distribution and they proposed the term "molluscum pendulum necklace sign" for these typically located lesions. They detected acrochordons in five cases (17%) in a retrospectively analysed consecutive series of 29 TS patients, of whom four (three adults and one child) remarkably showed this typical pattern...
October 12, 2017: Journal of the European Academy of Dermatology and Venereology: JEADV
https://www.readbyqxmd.com/read/29023004/selection-of-drought-tolerant-maize-hybrids-using-path-coefficient-analysis-and-selection-index
#12
Abdalla Dao, Jacob Sanou, Edgar V S Traore, Vernon Gracen, Eric Y Danquah
BACKGROUND: In drought-prone environments, direct selection for yield is not adequate because of the variable environment and genotype x environment interaction. Therefore, the use of secondary traits in addition to yield has been suggested. The relative usefulness of secondary traits as indirect selection criteria for maize grain yield is determined by the magnitudes of their genetic variance, heritability and genetic correlation with the grain yield. MATERIALS AND METHODS: Forty eight testcross hybrids derived from lines with different genetic background and geographical origins plus 7 checks were evaluated in both well-watered and water-stressed conditions over two years for grain yield and secondary traits to determine the most appropriate secondary traits and select drought tolerant hybrids...
2017: Pakistan Journal of Biological Sciences: PJBS
https://www.readbyqxmd.com/read/29021424/detection-and-molecular-characterization-of-equine-infectious-anemia-virus-in-mongolian-horses
#13
Tumenjargal Sharav, Satoru Konnai, Nyamsuren Ochirkhuu, Erdene Ochir Ts, Hirohisa Mekata, Yoshihiro Sakoda, Takashi Umemura, Shiro Murata, Tungalag Chultemdorj, Kazuhiko Ohashi
The genetic characterization and actual prevalence of EIAV in Mongolian horse in the disease endemic region is currently unknown. Here, 11 of 776 horse serum samples from four Mongolian provinces tested positive on agar gel immunodiffusion test. Genomic DNA extracted from all seropositive samples was subjected to nested PCR assay. Among these, three samples tested positive with nested PCR assay and were identified by sequencing analysis based on long termination repeat and tat gene of the virus. Two of the three sequences were identical, with 94...
October 11, 2017: Journal of Veterinary Medical Science
https://www.readbyqxmd.com/read/29020661/preparation-and-antibacterial-activities-of-chitosan-gallic-acid-polyvinyl-alcohol-blend-film-by-led-uv-irradiation
#14
Soon-Do Yoon, Young-Mog Kim, Boo Il Kim, Jae-Young Je
Active blend films from chitosan-gallic acid (CGA) and polyvinyl alcohol (PVA) were prepared via a simple mixing and casting method through the addition of citric acid as a plasticizer. The CGA/PVA blend films were characterized using Fourier transform infrared spectroscopy (FT-IR). The mechanical properties including tensile strength (TS) and elongation at break (%E), degree of solubility (S) and swelling behavior (DS), water vapor adsorption, and antimicrobial activities of the CGA/PVA blend films with and without LED (light emitting diode)-UV irradiation were also investigated...
September 29, 2017: Journal of Photochemistry and Photobiology. B, Biology
https://www.readbyqxmd.com/read/29020031/sudden-cardiac-death-and-pump-failure-death-prediction-in-chronic-heart-failure-by-combining-ecg-and-clinical-markers-in-an-integrated-risk-model
#15
Julia Ramírez, Michele Orini, Ana Mincholé, Violeta Monasterio, Iwona Cygankiewicz, Antonio Bayés de Luna, Juan Pablo Martínez, Pablo Laguna, Esther Pueyo
BACKGROUND: Sudden cardiac death (SCD) and pump failure death (PFD) are common endpoints in chronic heart failure (CHF) patients, but prevention strategies are different. Currently used tools to specifically predict these endpoints are limited. We developed risk models to specifically assess SCD and PFD risk in CHF by combining ECG markers and clinical variables. METHODS: The relation of clinical and ECG markers with SCD and PFD risk was assessed in 597 patients enrolled in the MUSIC (MUerte Súbita en Insuficiencia Cardiaca) study...
2017: PloS One
https://www.readbyqxmd.com/read/29016675/effect-of-small-sided-team-sport-training-and-protein-intake-on-muscle-mass-physical-function-and-markers-of-health-in-older-untrained-adults-a-randomized-trial
#16
Jacob Vorup, Mogens Theisen Pedersen, Lena Kirchner Brahe, Pia Sandfeld Melcher, Joachim Meno Alstrøm, Jens Bangsbo
The effect of small-sided team sport training and protein intake on muscle mass, physical function, and adaptations important for health in untrained older adults was examined. Forty-eight untrained older (72±6 (±standard deviation, SD) years men and women were divided into either a team sport group ingesting a drink high in protein (18 g) immediately and 3 h after each training session (TS-HP, n = 13), a team sport group ingesting an isocaloric drink with low protein content (3 g; TS-LP, n = 18), or a control group continuing their normal activities (CON, n = 17)...
2017: PloS One
https://www.readbyqxmd.com/read/29016350/a-novel-design-of-ha-coated-nanoparticles-co-encapsulating-plasmid-metase-and-5-fu-shows-enhanced-application-in-targeting-gastric-cancer-stem-cells
#17
Weifeng Yanga, Houting Zhanga, Lin Xin
Nanoparticles (NPs) is recognized as an attractive vehicles for cancer treatment due to their targeting drug release. Gastric cancer is an important death-related disease, and its therapy methods still need improvement. The NPs were prepared using a precipitation method, and were evaluated using transmission electron microscopy (TEM). MTT and Transwell assays were used to determine cell viability and apoptosis. In vivo experiments were performed to validate the effects of NPs on tumor growth. METase/5-Fu co-encaspulated NPs showed highest zeta size and lowest zeta potential than other NPs...
October 26, 2017: Biological Chemistry
https://www.readbyqxmd.com/read/28993773/targeting-malignant-brain-tumors-with-antibodies
#18
REVIEW
Rok Razpotnik, Neža Novak, Vladka Čurin Šerbec, Uros Rajcevic
Antibodies have been shown to be a potent therapeutic tool. However, their use for targeting brain diseases, including neurodegenerative diseases and brain cancers, has been limited, particularly because the blood-brain barrier (BBB) makes brain tissue hard to access by conventional antibody-targeting strategies. In this review, we summarize new antibody therapeutic approaches to target brain tumors, especially malignant gliomas, as well as their potential drawbacks. Many different brain delivery platforms for antibodies have been studied such as liposomes, nanoparticle-based systems, cell-penetrating peptides (CPPs), and cell-based approaches...
2017: Frontiers in Immunology
https://www.readbyqxmd.com/read/28989537/effect-of-inhibiting-beclin-1-expression-on-autophagy-proliferation-and-apoptosis-in-colorectal-cancer
#19
Lin Liu, Wei-Min Zhao, Xin-Hui Yang, Zhen-Qiang Sun, Hui-Zhen Jin, Cheng Lei, Bo Jin, Hai-Jiang Wang
The present study aimed to investigate the molecular mechanisms and effect of Beclin-1 on autophagy, proliferation and apoptosis in the colorectal cancer (CRC) HCT116 and SW620 cells. Beclin-1 was silenced by RNA interference (RNAi) in HTC116 and SW620 cells. Reverse transcription-polymerase chain reaction and western blot were used to measure the expression of Beclin-1. The percentage of apoptotic cells was analyzed by cell counting kit-8 (CCK-8) and flow cytometry (FCM). Cell cycle and cell proliferation were analyzed by FCM and the MTT assay...
October 2017: Oncology Letters
https://www.readbyqxmd.com/read/28987585/producer-estimates-of-prevalence-and-perceived-importance-of-lameness-in-dairy-herds-with-tiestalls-freestalls-and-automated-milking-systems
#20
J H Higginson Cutler, J Rushen, A M de Passillé, J Gibbons, K Orsel, E Pajor, H W Barkema, L Solano, D Pellerin, D Haley, E Vasseur
Lameness is one of the most important welfare and productivity concerns in the dairy industry. Our objectives were to obtain producers' estimates of its prevalence and their perceptions of lameness, and to investigate how producers monitor lameness in tiestall (TS), freestall with milking parlor (FS), and automated milking system (AMS) herds. Forty focal cows per farm in 237 Canadian dairy herds were scored for lameness by trained researchers. On the same day, the producers completed a questionnaire. Mean herd-level prevalence of lameness estimated by producers was 9...
October 4, 2017: Journal of Dairy Science
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