As we have previously shown, the predominance of the polyproline II conformation in the circular dichroism spectra of aqueous polypeptides is related to its lower energy than that of the beta conformation. To test whether this is still the case in the presence of additional components in the medium, we have calculated the energy difference between these two conformations in an alanine-dipeptide/12-water system without and with the addition of an HCl molecule. We find in the latter case that the beta conformer is of lower energy than the polyproline II. Energy profiles near the minima in both cases also permit conclusions about the relative entropies of these structures. These results emphasize the importance of considering the peptide-plus-medium state as the relevant entity in determining the structural properties of such systems. Such an inversion could be relevant to the formation of amyloid and could thus lead to new strategies for studying its role in the development of neurodegenerative diseases. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 305-311, 2016.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/bip.22812 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Real time SOC estimation for Li-ion batteries in Electric vehicles using UKBF with online parameter identification.
Sci Rep
January 2025
School of Electrical Engineering, VIT University, Tamilnadu, 632014, India.
Article Synopsis
- Lithium-ion batteries are crucial for the electric vehicle (EV) industry due to their high energy density, low discharge rate, and long lifespan, making accurate State of Charge (SOC) estimation important for performance improvement.
- The proposed method combines the Thevenin 2RC battery model to capture the battery's non-linear dynamics with the Unscented Kalman Bucy Filter (UKBF) to enhance SOC estimation by dealing with measurement noise and nonlinearities.
- A simulation in Matlab Simulink reveals that the UKBF outperforms other estimation methods like EKF and UKF, achieving a notably lower Root Mean Square Error (RMSE) of 0.003276 for SOC estimation.
Overrated energy storage performances of dielectrics seriously affected by fringing effect and parasitic capacitance.
Nat Commun
January 2025
Hefei National Research Center for Physical Sciences at the Microscale, Department of Physics and CAS Key Laboratory of Strongly-Coupled Quantum Matter Physics, University of Science and Technology of China, Hefei, China.
Dielectric capacitors are vital for modern power and electronic systems, and accurate assessment of their dielectric properties is paramount. However, in many prevailing reports, the fringing effect near electrodes and parasitic capacitance in the test circuit were often neglected, leading to overrated dielectric performances. Here, the serious impacts of the fringing effect and parasitic capacitance are investigated both experimentally and theoretically on different dielectrics including AlO, SrTiO, etc.
View Article and Find Full Text PDFDataset of tensile properties for sub-sized specimens of nuclear structural materials.
Sci Data
January 2025
Idaho National Laboratory, Idaho Falls, ID, USA.
Mechanical testing with sub-sized specimens plays an important role in the nuclear industry, facilitating tests in confined experimental spaces with lower irradiation levels and accelerating the qualification of new materials. The reduced size of specimens results in different material behavior at the microscale, mesoscale, and macroscale, in comparison to standard-sized specimens, which is referred to as the "specimen size effect." Although analytical models have been proposed to correlate the properties of sub-sized specimens to standard-sized specimens, these models lack broad applicability across different materials and testing conditions.
View Article and Find Full Text PDFThe role of direct air capture in achieving climate-neutral aviation.
Nat Commun
January 2025
Institute for Environmental Decisions, ETH Zürich, 8092, Zürich, Switzerland.
Growing demand for air travel and limited scalable solutions pose significant challenges to the mitigation of aviation's climate change impact. Direct air capture (DAC) may gain prominence due to its versatile applications for either carbon removal (direct air carbon capture and storage, DACCS) or synthetic fuel production (direct air carbon capture and utilization, DACCU). Through a comprehensive and time-dynamic techno-economic assessment, we explore the conditions for synthetic fuels from DACCU to become cost-competitive with an emit-and-remove strategy based on DACCS under 2050 CO and climate neutrality targets.
View Article and Find Full Text PDFPreclinical and in silico studies of 3-benzothioyl-1-(3-hydroxy-3-phenyl-3-propyl)-1-methylthiourea: a promising agent for depression and anxiety.
Eur J Pharmacol
January 2025
Department of Pharmacy, Abdul Wali Khan University Mardan, Mardan-23200, Pakistan; Department of Pharmacy, Korea University, Sejong 20019, South Korea. Electronic address:
The study investigated the anxiolytic, antidepressant, sedative/hypnotic and in silico molecular docking properties of the synthetic ephedrine-based derivative of thiourea, 3-benzothioyl-1-(3-hydroxy-3-phenyl-3-propyl)-1-methylthiourea. Safety profile of the compound at various doses was determined in an acute toxicity test. Results showed significant anti-anxiety effects of the compound in all mice studies.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!