Results 341 to 350 of about 452,634 (352)

Molecular Dynamics Simulations in Protein–Protein Docking

Concerted interactions between all the cell components form the basis of biological processes. Protein-protein interactions (PPIs) constitute a tremendous part of this interaction network. Deeper insight into PPIs can help us better understand numerous diseases and lead to the development of new diagnostic and therapeutic strategies.
Dominika, Cieślak, Ivo, Kabelka, Damian, Bartuzi   +2 more
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Molecular docking and molecular dynamics simulation studies on PLCE1 encoded protein

Journal of Molecular Structure, 2019
Abstract Phospholipase C epsilon gene (PLCE1) is encoded the 1-phosphatidylinositol 4,5- bisphosphate phosphodiesterase ɛ-1 protein. This protein is characterized by the fetal onset of enormous proteinuria following by severe steroid resistance nephrotic syndrome (SRNS). The mutation position is located on the PIPLC_X domain of PLCE1 encoded protein.
Satya Narayan Sahu, Subrat Kumar Pattanayak   +1 more
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Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions

Journal of Molecular Graphics and Modelling, 2010
In order to explore the agonistic activity of small-molecule agonists to GPR40, AutoDock and GROMACS software were used for docking and molecular dynamics studies. A molecular docking of eight structurally diverse agonists (six carboxylic acids (CAs) agonist, and two non-carboxylic acids (non-CAs) agonist) was performed and the differences in their ...
Weiliang Zhu, Qing-Sen Yu, Jing Lv, Tian-Xing Wu, Shao-Yong Lu, Yong-Jun Jiang   +5 more
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Molecular docking and molecular dynamics simulation analyses of urea with ammoniated and ammoxidized lignin

Journal of Molecular Graphics and Modelling, 2017
Ammoniated lignin, prepared through the Mannich reaction of lignin, has more advantages as a slow-release carrier of urea molecules than ammoxidized lignin and lignin. The advantages of the ammoniated lignin include its amine groups added and its high molecular mass kept as similar as that of lignin.
Jiangshan Zhao, Song Zhang, Huang Shuaiyu, Li Wenzhuo, Yingying Zhao   +4 more
openaire   +3 more sources

Molecular Docking and Molecular Dynamics Simulation of New Potential JAK3 Inhibitors

Current Computer-Aided Drug Design
Introduction: JAK3 kinase inhibitor has become an effective means to treat tumors and autoimmune diseases. Methods: In this study, molecular docking and molecular dynamics simulation were used to study the theoretical interaction mechanism between 1-phenylimidazolidine-2-one molecules and JAK3 protein Results: The results of molecular docking ...
Qidi, Zhong, Dongmei, Li, Jiarui, Qin, Lihong, Guo, Kaihui, Zhao   +4 more
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Studies of Bicalutamide–Excipients Interaction by Combination of Molecular Docking and Molecular Dynamics Simulation

Molecular Pharmaceutics, 2013
While the effects of hydrophilic excipients in enhancing the dissolution rate of water-insoluble drugs have been validated, the underlying mechanism remains poorly understood, particularly at a molecular level. In this work, a combination of docking calculations and MD simulations was applied to investigate the molecular interactions between ...
Jie-Xin Wang, Caixia Li, Yuan Le, Jian-Feng Chen   +3 more
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Molecular Dynamics Simulation and Docking of MUC1 O-Glycopeptide

Advances in computer performance and computational simulations allow increasing sophistication in applications in biological systems. Molecular dynamics (MD) simulations are especially suitable for studying conformation, dynamics, and interaction of flexible biomolecules such as free glycans and glycopeptides.
Ryoka, Kokubu, Shiho, Ohno, Noriyoshi, Manabe, Yoshiki, Yamaguchi   +3 more
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Application Repository and Science Gateway for Running Molecular Docking and Dynamics Simulations

2012
Molecular docking and dynamics studies are of considerable importance in a range of disciplines including molecular biology, drug design, environmental studies, psychology, etc. Using in silico tools to support or even to substitute wet laboratory work could help better focusing the laboratory experiments resulting not only in considerable saving of ...
Terstyanszky G., Kiss T., Kukla T., Lichtenberger Z., Winter S., Greenwell P., McEldowney S., Heindl H.   +7 more
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AI-ENHANCED MOLECULAR DOCKING AND DRUG BINDING SIMULATIONS

In recent years, the intersection of artificial intelligence (AI) and chemistry has sparked a profound transformation in molecular science. As we stand on the brink of a new era in scientific discovery, the application of AI technologies promises to revolutionize the way we understand, analyze, and manipulate chemical systems.
Khan, Arbaz, Kumar, Samit
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Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ

Journal of Molecular Modeling
Human estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental endocrine-disrupting chemicals (EDCs) can impact related physiological activities through receptor signaling pathways.
Ying, Sun, Lin, Chen, Bing, Zhao, Ruige, Wang   +3 more
openaire   +2 more sources