Kwoh CK
Packpred: Predicting the Functional Effect of Missense Mutations
Keywords: amino acid depth; local environment/clique; meta predictor; missense mutation effect prediction; statistical potential
ReadPackpred: Predicting the Functional Effect of Missense Mutations
Amino acid substitutions could affect protein stability, alter/impair its function, and possibly lead to disease conditions (Zhang et al., 2012). Several such single amino acid substitutions in proteins, also called missense mutations, are implicated in diseases such as cystic fibrosis, diabetes, cancer etc.
ReadCharacterization of Hydration Properties in Structural Ensembles of Biomolecules
Solute-solvent interactions are critical for biomolecular stability and recognition. Explicit solvent molecular dynamics (MD) simulations are routinely used to probe such interactions. However, detailed analyses and interpretation of the hydration patterns seen in MD simulations can be both complex and time-consuming.
ReadSimulations of mutant p53 DNA binding domains reveal a novel druggable pocket
The DNA binding domain (DBD) of the tumor suppressor p53 is the site of several oncogenic mutations. A subset of these mutations lowers the unfolding temperature of the DBD. Unfolding leads to the exposure of a hydrophobic β-strand and nucleates aggregation which results in pathologies through loss of function and dominant negative/gain of function effects.
ReadModeling the full length HIV-1 Gag polyprotein reveals the role of its p6 subunit in viral maturation and the effect of non-cleavage site mutations in protease drug resistance.
HIV polyprotein Gag is increasingly found to contribute to protease inhibitor resistance. Despite its role in viral maturation and in developing drug resistance, there remain gaps in the knowledge of the role of certain Gag subunits (e.g. p6), and that of non-cleavage mutations in drug resistance.
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