Assessing the Activation of Tyrosine Kinase KIT through Free Energy Calculations.
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ABSTRACT:
SUBMITTER: Sandoval-Perez A
PROVIDER: S-EPMC9558371 | biostudies-literature | 2022 Oct
REPOSITORIES: biostudies-literature
Publications
Assessing the Activation of Tyrosine Kinase KIT through Free Energy Calculations.
Sandoval-Pérez Angélica A Winger Beth Apsel BA Jacobson Matthew P MP
Journal of chemical theory and computation 20220927 10
KIT is a type 3 receptor tyrosine kinase that plays a crucial role in cellular growth and proliferation. Mutations in KIT can dysregulate its active-inactive equilibrium. Activating mutations drive cancer growth, while deactivating mutations result in the loss of skin and hair pigmentation in a disease known as piebaldism. Here, we propose a method based on molecular dynamics and free energy calculations to predict the functional effect of KIT mutations. Our calculations may have important clini ...[more]
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