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Targeting the TLR2 Receptor With a Novel Thymopentin-Derived Peptide Modulates Immune Responses

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Rational design of 17β-hydroxysteroid dehydrogenase type3 for improving testosterone production with an engineered Pichia pastoris

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Investigation of the binding mode of 1, 3, 4-oxadiazole derivatives as amide-based inhibitors for soluble epoxide hydrolase (sEH) by molecular docking and MM-GBSA

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Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes

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Screening of novel histone deacetylase 7 inhibitors through molecular docking followed by a combination of molecular dynamics simulations and ligand-based approach

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Understanding the Thermodynamics of the Binding of PAMAM Dendrimers to Graphene: A Combined Analytical and Simulation Study

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Impact of IL-17F 7488T/C Functional Polymorphism on Progressive Rheumatoid Arthritis: Novel Insight from the Molecular Dynamic Simulations

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Molecular Modeling of the Interaction of Protein L with Antibodies

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Syrbactin Structural Analog TIR-199 Blocks Proteasome Activity and Induces Tumor Cell Death

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Molecular Dynamics Simulation of the Human U2B Protein Complex with U2 snRNA Hairpin IV in Aqueous Solution

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Some Insights into the Stereochemistry of Inhibition of Macrophage Migration Inhibitory Factor with 2-Fluoro- p -hydroxycinnamate and Its Analogues from Molecular Dynamics Simulations

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A potent NLRP3 inhibitor effective against both MCC950-sensitive and -resistant inflammation

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Novel σ1 antagonists designed for tumor therapy: Structure – activity relationships of aminoethyl substituted cyclohexanes

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Discovery of a High Affinity Adenosine A 1 /A 3 Receptor Antagonist with a Novel 7-Amino-pyrazolo[3,4- d ]pyridazine Scaffold

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Boosting Pose Ranking Performance via Rescoring with MM ‐ GBSA

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Mutagenesis of DsbAss is Crucial for the Signal Recognition Particle Mechanism in Escherichia coli: Insights from Molecular Dynamics Simulations

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Mutations in DNA-Binding Loop of NFAT5 Transcription Factor Produce Unique Outcomes on Protein–DNA Binding and Dynamics

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Detailed Atomistic Analysis of the HIV-1 Protease Interface

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The Triplex-Hairpin Transition in Cytosine-Rich DNA

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Molecular insights on ar-turmerone as a structural, functional and pharmacophoric analogue of synthetic mosquito repellent DEET by comprehensive computational assessment

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Molecular docking and dynamics simulation study of medicinal fungi derived secondary metabolites as potential inhibitor for COVID-19 treatment

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