ComputOrgChem Unisa

Scripting

Introduction

Our commitment to constant improvement led us to the development of several useful tools. Our script and software are 

    • PDB Cl.O.E. (PDB Cleaner of Original Elements, doi.org/10.1021/acs.jcim.9b00428), which removes unnecessary elements from a PDB structure. The structures deposited in the Protein Data Bank often contain solvent molecules, ions and other compounds that derive from the crystallization process and are not strictly related to the protein function. PDB Cl.O.E. analyzes the structure and the function of the target and removes all the elements that are not required for the protein to perform its biological actions. For more information:

PDB Cl.O.E. 

    • MAEΔΔδ to assist the configurational assignment of stereoisomers by comparing computational and experimental data (doi.org/10.1021/acs.joc.9b03129). For more information:

MAEΔΔδ