Predicting the Effect of Mutations on ABL Kinase Conformational Ensemble Using MELD Accelerated MD Simulations

Predicting the Effect of Mutations on ABL Kinase Conformational Ensemble Using MELD Accelerated MD Simulations Analysis Data Availability This repository contains the molecular dynamics trajectory and topology files used for the analyses presented in the associated manuscript, "Predicting the Effect of Mutations on the ABL Kinase Conformational Ensemble Using MELD Accelerated Molecular Dynamics Simulations." The deposited datasets include the simulation trajectories and corresponding topology files for the wild-type, single-mutant, and double-mutant ABL kinase systems. These files were used for conformational state classification, structural analyses, free energy calculations, and the generation of the figures reported in the manuscript. The data are provided to ensure the reproducibility of the published results and to facilitate future research using these simulations.