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Motivation: High-throughput sequencing discovers many naturally occurring disulfide-rich peptides or cystine-rich peptides (CRPs) with diversified bioactivities. However, their structure information, which is very important to peptide drug discovery, is still very limited.
Results: We have developed a CRP-specific structure prediction method called Cystine-Rich peptide Structure Prediction (CRiSP), based on a customized template database with cystine-specific sequence alignment and three machine-learning predictors. The modeling accuracy is significantly better than several popular general-purpose structure modeling methods, and our CRiSP can provide useful model quality estimations.
Availability And Implementation: The CRiSP server is freely available on the website at http://wulab.com.cn/CRISP.
Contact: wuyd@pkusz.edu.cn or jiangfan@pku.edu.cn.
Supplementary Information: Supplementary data are available at Bioinformatics online.
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http://dx.doi.org/10.1093/bioinformatics/btaa193 | DOI Listing |
Dalton Trans
September 2025
Departamento de Fisica Aplicada-ICMUV, MALTA Consolider Team, Universitat de Valencia, Av. Dr. Moliner 50, 46100 Burjassot (Valencia), Spain.
The impact of external pressure on the characteristics of SrTeO has been thoroughly examined using density-functional theory calculations up to 100 GPa. It has been predicted that SrTeO undergoes three phase transitions in the pressure range covered by this study. A first transition occurs at 2.
View Article and Find Full Text PDFSAR QSAR Environ Res
September 2025
Laboratory of Drug Design and Discovery, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India.
Evaluating the permeability of different molecular structures across the Caco-2 cell line is crucial for drug discovery and development. The present study primarily focuses on developing machine learning-based multiclass classification models for predicting the permeability of molecules across the Caco-2 cell line. However, the class imbalance in permeability datasets poses a significant challenge for developing predictive models in the case of multiclass analysis.
View Article and Find Full Text PDFChem Biol Drug Des
September 2025
Laboratory of Biochemistry and Animal Toxins, Institute of Biotechnology, Federal University of Uberlandia, Uberlandia, MG, Brazil.
Leishmaniasis, a disease caused by Leishmania parasites, poses a significant health threat globally, particularly in Latin America and Brazil. Leishmania amazonensis is an important species because it is associated with both cutaneous leishmaniasis and an atypical visceral form. Current treatments are hindered by toxicity, resistance, and high cost, driving the need for new therapeutic targets and drugs.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2025
Department of Chemistry and Sustainable Technology, University of Eastern Finland, Joensuu Campus, Yliopistokatu 7, FI-80100, Joensuu, Finland.
Accurate thermodynamic calculations for aluminum alkyls require proper treatment of low-frequency vibrations poorly described by the harmonic approximation (HA). Here, we present a systematic investigation of hindered rotation and out-of-plane bending in aluminum trichloride (ATC) and its methyl derivatives, employing advanced computational methods to perform anharmonic entropy corrections, such as torsional eigenvalue summation (TES), the extended two-dimensional torsion method (E2DT), the multi-structural approximation with torsional anharmonicity (MS-T), and Fourier grid Hamiltonian (FGH). Our results reveal distinct structure-dependent behaviors: monomers exhibit near-free methyl rotations where the HA overestimates entropy by 20-30 J K mol, while dimers show more hindered rotations adequately described by the HA around room temperature.
View Article and Find Full Text PDFNanoscale Horiz
September 2025
Departamento de Ciencias del Ambiente, Facultad de Química y Biología, Universidad de Santiago de Chile (USACH), Av. Libertador Bernardo O'Higgins 3363, Estación Central, Santiago, 9170022, Chile.
The functional electronic and spectro-electrochemical properties of two structural pyridinium isomers, Py_Down-BF and Py_Up-BF, were studied at the single-molecule level using the STM-BJ technique. These isomers differ in the position of the redox-active pyridinium core. The aim was to identify the role of core's position in promoting reversible switching between electromers (redox isomers) in solution and at the gold-pyridinium-gold junction circuit.
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