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PREreviews of Discovery and validation of the binding poses of allosteric fragment hits to PTP1b: From molecular dynamics simulations to X-ray crystallography

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  1. PREreview by CJ San Felipe


    Molecular dynamics simulations (MD) have emerged as an important tool in drug discovery. Their application to prospectively discover binding sites and to screen compounds interacting at those sites, remains a frontier application, even for compounds with high potency. Here, simulations are …

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