MD simulations of CDNF with amber99SB-disp force field. Five replicas from different starting structures from taken from RCSB PDB: 4BIT (model 1, 2, 4, 6 and 8). Simulations were run wtih 100 mM NaCl
SP superfamily transport cycle The Project consisted of three main parts: Machine Learning using Python/Tensorflow a. ML_svm contains the machine learning script used for training and
This zip contains all input structures for paper the: Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision and Reproducibility Authors: Alexander D. Wade, Agas
A total of 213 PTEN missense variants comprising of 147 VUS, 54 ClinVar Pathogenic and 12 Benign variants were selected for classification utilizing the MD simulations study.
