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Parameterisation of a custom amino-acid, PCA

Parameterisation of a custom amino-acid, PCA. Contents. Force-fields and how they work What kind of interactions do we need to parameterise? Quantum Mechanical calculations Where force-fields obtain basic information CHARMM parameterisation process The goal of developers =&gt; follow same goal

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665 views • 54 slides

Drug Design / drug discovery

Drug Design / drug discovery. Jerome Baudry Assistant Professor BCMB UT/ORNL Center for Molecular Biophysics. 2 previous incarnations: Research faculty at UIUC Research scientist at Transtech Pharma, Inc. . Drug Design / drug discovery. What’s a drug?

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1.16k views • 26 slides

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