[a] The final CYANA target function value was computed for the structures calculated using CYANA.[b] Average values of the 20 final energy-minimized CYANA conformers.[c] Calculated using PROCHECK-NMR.
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
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
