Molecules, 2020 Serum and glucocorticoid-regulated kinase 1 (SGK1) is a serine/threonine kinase that works under acute transcriptional control by several stimuli, including serum and glucocorticoids.
Taj Mohammad +7 more
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CHAPERONg: A tool for automated GROMACS-based molecular dynamics simulations and trajectory analyses
Computational and Structural Biotechnology Journal, 2023 Molecular dynamics (MD) simulation is a powerful computational tool used in biomolecular studies to investigate the dynamics, energetics, and interactions of a wide range of biological systems at the atomic level.
Abeeb Abiodun Yekeen +4 more
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Thiazolo-pyridopyrimidines: An in silico evaluation as a lead for CDK4/6 inhibition, synthesis and cytotoxicity screening against breast cancer cell lines [PDF]
BioImpactsIntroduction: Pyridopyrimidines belong to a class of compounds characterized by the presence of nitrogen as heteroatoms. These compounds exhibit diverse biological effects, particularly showing promise as anticancer agents, including actions that inhibit
Chaithra R Shetty +3 more
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Energies, 2023 Silicon carbide (SiC) materials are widely applied in the field of nuclear materials and semiconductor materials due to their excellent radiation resistance, thermal conductivity, oxidation resistance, and mechanical strength. The molecular dynamics (MD)
Zefan Yan +4 more
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Discovery of a Novel Dual Targeting Peptide for Human Glioma: From In Silico Simulation to Acting as Targeting Ligand [PDF]
Advanced Pharmaceutical BulletinPurpose: Receptor-mediated transcytosis (RMT) is a more specific, highly efficient, and reliable approach to crossing the blood-brain-barrier (BBB) and releasing the therapeutic cargos into the brain parenchyma.
Negar Sedghi Aminabad +8 more
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Identifying novel sphingosine kinase 1 inhibitors as therapeutics against breast cancer
Journal of Enzyme Inhibition and Medicinal Chemistry, 2020 Sphingosine kinase 1 (SphK1) is a promising therapeutic target against several diseases including mammary cancer. The aim of present work is to identify a potent lead compound against breast cancer using ligand-based virtual screening, molecular docking,
Faez Iqbal Khan +4 more
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Study of the doping effect on mechanical properties and thermal stability of Ni3Al−Cr alloy by molecular dynamic simulation [PDF]
E3S Web of ConferencesAtomic-scale structural analysis has clearly demonstrated the important role of nickel-based materials in providing cohesion. In this paper, we present a theoretical study of pure Ni3Al doped with various percentages of chrome (Cr), and we conducted ...
Mjidila Hanae +4 more
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Biophysics and Physicobiology, 2019 The combination of molecular dynamics (MD) simulations and small-angle X-ray scattering (SAXS), called the MD-SAXS method, is efficient for investigating protein dynamics.
Toru Ekimoto +3 more
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Temperature-dependent activity of pediocin PA-1 and a Cys-Ser mutant: a dual in silico-in vitro analysis [PDF]
Exploration of Foods and FoodomicsAim: This study aimed to investigate how the presence or absence of disulfide bonds affects the antimicrobial activity and thermal stability of pediocin PA-1.
Busra Sevim +2 more
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Cross-scale analysis of nickel Superalloy fatigue using Markov state model-molecular dynamics method
Materials & Design, 2021 Molecular dynamics (MD) simulation is an advanced method in microscale modelling of material but it depends on the complexity of the model. The performance of MD simulation is poor once the model size is huge. To accelerate the computing of MD simulation,
Jianfeng Huang +3 more
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