Structure-based drug design is the design and optimization of a chemical structure with the goal of identifying a compound suitable for clinical testing — a drug candidate. It is based on ...

Given the amino-acid sequence or 3D structure of a protein, how much can we predict about its function using just a desktop computer? The recent explosive growth in the volume of sequence data and ...

Long MD simulations are carried out using a detailed all-atom force field to investigate the effect of pH or, equivalently, degree of ionization α – (= 0, 50, 100%) and degree of polymerization N (= ...

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