11 research outputs found
Data-driven directions for effective footwear provision in diabetic patients with a history of foot ulceration
Get PDFHow does conformational flexibility influence key structural features involved in activation of anaplastic lymphoma kinase?
Get PDFAnaplastic Lymphoma Kinase (ALK) plays a major role in developing tumor processes and therefore has emerged as a validated therapeutic target. Applying atomistic molecular dynamics simulations on the wild type enzyme and the nine most frequently occurring and clinically important activation mutants we revealed important conformational effects on key interactions responsible for the activation of the enzyme
Molecular dynamics simulation of the antimicrobial salivary peptide histatin-5 in water and in trifluoroethanol: a microscopic description of the water destructuring effect
No full textMolecular simulation of the morphology and viscosity of aqueous micellar solutions of sodium lauryl ether sulfate (SLEnS)
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Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties
No full textTarget Structure-Based Discovery of Small Molecules that Block Human p53 and CREB Binding Protein Association
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