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Reliable <i>In Silico</i> Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA

20 Jan 2022

Abstract excerpt

High Resolution Image Download MS PowerPoint Slide Accurate and efficient in silico ranking of protein–protein binding affinities is useful for protein design with applications in biological therapeutics. One popular approach to rank binding affinities is to apply the molecular mechanics Poisson–Boltzmann/generalized Born surface area (MMPB/GBSA) method to molecular dynamics (MD) trajectories. Here, we identify...

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PMID: 35049312
DOI: 10.1021/acs.jcim.1c00765

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