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Identification of GPI-Anchored Wall Transfer Protein 1 Modulators for Fungal Infections Through Generative AI and Physics-Based Approaches. [PDF]
Int J Mol SciAlsarra IA +3 more
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Simulation of STAT and HP1 interaction by molecular docking
Cellular Signalling, 2023Heterochromatin Protein 1 (HP1) is a major component of heterochromatin. Multiple proteins have been shown to interact with HP1 with the HP1-binding motif PxVxL/I, thereby affecting heterochromatin stability. The HP1-interacting proteins include the signal transducer and activator of transcription (STAT) protein, which can be regulated by ...
Kangxin, Xu, Jinghong, Li, Willis X, Li
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Molecular dynamics simulation of the docking of substrates to proteins
Proteins: Structure, Function, and Bioinformatics, 1994AbstractA simple method is described to perform docking of subtrates to proteins or probes to receptor molecules by a modification of molecular dynamics simulations. The method consists of a separation of the center‐of‐mass motion of the substrate from its internal and rotational motions, and a separate coupling to different thermal baths for both ...
DINOLA, A, ROCCATANO, D, BERENDSEN, HJC
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Current Computer-Aided Drug Design, 2021
Aim and Objective: Isoflavone phytoestrogens, commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play an important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This research is conducted for the wider application
Ting, Wang +4 more
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Aim and Objective: Isoflavone phytoestrogens, commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play an important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This research is conducted for the wider application
Ting, Wang +4 more
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Molecular Docking Simulations with ArgusLab
2019Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela, Bitencourt-Ferreira +1 more
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Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos +2 more
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Molecular docking, 3D-QASR and molecular dynamics simulations of thiazoles Pin1 inhibitors
Journal of Biomolecular Structure and Dynamics, 2021Pin1 (protein interacting with never-in-mitosis akinase-1) is a member of the PPIase (peptidylprolyl cis-trans isomerase) family. It can interact with a variety of carcinogenic or tumor suppressive phosphorylated proteins. The interaction results in the conformational changes of target proteins, and ultimately regulates the activity of these proteins ...
Jiangheng, Zhao +6 more
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Web Services for Molecular Docking Simulations
2019Docking process is one of the most significant activities for the analysis of protein-protein or protein-ligand complexes. These tools have become of unique importance when allocated in web services, collaborating scientifically with several areas of knowledge in an interdisciplinary way.
Nelson J F, da Silveira +3 more
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Toxicon, 2023
BKA belongs to gram-negative brevibacterium. It can cause poisoning in humans or animals and can be fatal in severe cases. There are few investigations on toxic mechanisms of BKA because of foodborne factors. MD simulations were used to study the stability and intermolecular interactions of BKA and ANT complexes to reveal the mechanism of BKA in this ...
Hongmei Li +4 more
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BKA belongs to gram-negative brevibacterium. It can cause poisoning in humans or animals and can be fatal in severe cases. There are few investigations on toxic mechanisms of BKA because of foodborne factors. MD simulations were used to study the stability and intermolecular interactions of BKA and ANT complexes to reveal the mechanism of BKA in this ...
Hongmei Li +4 more
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Bio-Inspired Algorithms Applied to Molecular Docking Simulations
Current Medicinal Chemistry, 2011Nature as a source of inspiration has been shown to have a great beneficial impact on the development of new computational methodologies. In this scenario, analyses of the interactions between a protein target and a ligand can be simulated by biologically inspired algorithms (BIAs).
G, Heberlé, W F, de Azevedo
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