Search for dissertations about: "GCMC"
Found 2 swedish dissertations containing the word GCMC.
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1. Theoretical studies of protein-ligand binding
Abstract : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. READ MORE
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2. Free-energy studies of ligand-binding affinities
Abstract : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. READ MORE