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| http://dx.doi.org/10.1289/ehp.113-a538 | DOI Listing |
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A Coarse-Grained Simulation Approach for Protein Molecular Conformation Dynamics.
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Coarse-grained molecular dynamics simulation is widely accepted for assessment of a large complex biological system, but it may also lead to a misleading conclusion. The challenge is to simulate protein structural dynamics (such as folding-unfolding behavior) due to the lack of a necessary backbone flexibility. This study developed a standard coarse-grained model directly from the protein atomic structure and amino acid coarse-grained FF (such as MARTINI FF v2.
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Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China. Electronic address:
Membranes that destroy anticancer peptides can bind to negatively charged cancer cell membranes through electrostatic interactions, destroying their functions and leading to cancer cell necrosis. Temporin-1CEa, obtained from the skin secretions of the Chinese frog Rana chensinensis, is an anticancer peptide with 17 amino acid residues that exhibits concentration-dependent cytotoxicity against a variety of cancer cell lines, although it has no obvious cytotoxicity to normal HUVECs. In this work, we designed and synthesized 12 derivative peptides through double-cysteine scanning of temporin-1CEa-truncated peptides.
View Article and Find Full Text PDFImpact of 2,4-di-tert-butylphenol on pancreatic lipase activity in emulsions: Multispectral, molecular docking, and in vitro digestion analysis.
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View Article and Find Full Text PDFPentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group.
Inorg Chem
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Departamento de Química Física and Instituto de Biocomputación y Física de Sistemas Complejos (BIFI), Universidad de Zaragoza, Zaragoza 50009, Spain.
Article Synopsis
- The pentafluoroorthotellurate group (-OTeF, teflate) is a potent electron-withdrawing substitute for fluoride, known for its stability and size, which helps avoid bridging ligand behavior.
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Cureus
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