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Search: authors:"Christopher Negron"

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Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA

. funded this study, provided software and employed the authors, Christopher Negron, and David A. Pearlman. Additionally, Alexion Pharmaceuticals co-funded this study and is the employer of Guillermo del ... discussions. 12 / 14 Author Contributions Conceptualization: Christopher Negron. Data curation: Christopher Negron. Investigation: Christopher Negron. Software: David A. Pearlman. Supervision: David A

Predicting resistance of clinical Abl mutations to targeted kinase inhibitors using alchemical free-energy calculations

The therapeutic effect of targeted kinase inhibitors can be significantly reduced by intrinsic or acquired resistance mutations that modulate the affinity of the drug for the kinase. In cancer, the majority of missense mutations are rare, making it difficult to predict their impact on inhibitor affinity. We examine the potential for alchemical free-energy calculations to predict...