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Benchmarking our GPU-based CpHMD tool to facilitate targeted covalent inhibitor design
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Discover how electric signals induce conformational changes of an aminopolysaccharide chain in an unexpected way
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Allowing protonation states to change may be a key to sample the various conformational states of kinases.
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A molecular dynamics tool put to test for discovering covalent hotspots in kinases and other drug targets.
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A new GPU implementation for rapid and accurate pKa predictions and proton-coupled dynamics.
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Exploiting a pKa gradient for persistent but erasable gradient in structural and mechanical properties.
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Pyrimidine protonation shifts the ligand binding mode from water-mediated to direct hydrogen bonding.