We developed a unique integrated software package (called Electron Tunneling in Proteins Program or ETP) which provides an environment with different capabilities such as tunneling current calculation, semi-empirical quantum mechanical calculation, and molecular modeling simulation for calculation and analysis of electron transfer reactions in proteins. ETP program is developed as a cross-platform client-server program in which all the different calculations are conducted at the server side while only the client terminal displays the resulting calculation outputs in the different supported representations. ETP program is integrated with a set of well-known computational software packages including Gaussian, BALLVIEW, Dowser, pKip, and APBS. In addition, ETP program supports various visualization methods for the tunneling calculation results that assist in a more comprehensive understanding of the tunneling process. © 2016 Wiley Periodicals, Inc.
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http://dx.doi.org/10.1002/jcc.24348 | DOI Listing |
Cancers (Basel)
December 2024
Department of Pediatrics, Texas Children's Cancer Center, Baylor College of Medicine/Dan L Duncan Cancer Center, Houston, TX 77030, USA.
Background: The 5-year overall survival (OS) rates of T-cell lymphocytic leukemia (T-ALL) are better for children (>90%) compared to adults (~57%). The early T-cell precursor (ETP) T-ALL subtype is prognostically unfavorable in adults, but less significant in pediatric T-ALL, and the diagnosis and prognosis of "near"-ETP is controversial. We compared protein and RNA expression patterns in pediatric and adult T-ALL to identify prognostic subgroups, and to further characterize ETP and near-ETP T-ALL in both age groups.
View Article and Find Full Text PDFMol Cell
January 2025
Division of Precision Medicine, Department of Medicine, New York University Grossman School of Medicine, New York, NY, USA; Applied Bioinformatics Laboratories, Office of Science and Research, New York University Grossman School of Medicine, New York, NY, USA. Electronic address:
Cancer progression involves genetic and epigenetic changes that disrupt chromatin 3D organization, affecting enhancer-promoter interactions and promoting growth. Here, we provide an integrative approach, combining chromatin conformation, accessibility, and transcription analysis, validated by in silico and CRISPR-interference screens, to identify relevant 3D topologies in pediatric T cell leukemia (T-ALL and ETP-ALL). We characterize 3D hubs as regulatory centers for oncogenes and disease markers, linking them to biological processes like cell division, inflammation, and stress response.
View Article and Find Full Text PDFJ Clin Invest
December 2024
Department of Molecular Microbiology & Immunology.
Type 1 diabetes (T1D) develops spontaneously despite functional antigen presentation machinery in the thymus and a perceptible central tolerance process. We found that intrathymic enrichment with IL-4 fine tunes signaling through the IL-4/IL-13 heteroreceptor (HR) in early thymic progenitors (ETPs), augments negative selection of self-reactive T cells, sustains a diverse T cell repertoire devoid of clones expressing disease-associated T cell receptor (TCR) genes, and protects the nonobese diabetic (NOD) mouse from T1D. Indeed, optimal IL-4 activates STAT transcription factors to program ETP fate decision toward CD11c+CD8α+ dendritic cells (DCs) agile in negative T cell selection and clonal deletion of diabetogenic T cells.
View Article and Find Full Text PDFJ Infect Dis
November 2024
Department of Infectious Diseases and Infection Control, The University of Texas MD Anderson Cancer Center, Houston, TX, USA.
Background: It remains unclear how high-risk Escherichia coli lineages, like sequence type (ST) 131, initially adapt to carbapenem exposure in their progression to carbapenem resistance.
Methods: Carbapenem mutation frequency was measured in multiple subclades of extended-spectrum β-lactamase (ESBL) positive ST131 clinical isolates using a fluctuation assay followed by whole genome sequencing (WGS) characterization. Genomic, transcriptomic, and porin analyses of ST131 C2/H30Rx isolate, MB1860, under prolonged, increasing carbapenem exposure was performed using two experimental evolutionary platforms to measure fast vs.
Environ Pollut
November 2024
Department of Environmental Medicine, College of Medicine, Ewha Womans University, Seoul, Republic of Korea; Institute of Ewha-SCL for Environmental Health (IESEH), College of Medicine, Ewha Womans University, Seoul, Republic of Korea; Graduate Program in System Health Science and Engineering, College of Medicine, Ewha Womans University, Seoul, Republic of Korea. Electronic address:
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