PRIMoRDiA software

PRIMoRDiA (PRIMoRDiA Macromolecular Reactivity Descriptors Access) is a shared-memory parallel software written in C++ with functions for parsing the output of many traditional quantum chemical programs, store and manipulate molecular information, generate and write files with scalar fields containing electron density, molecular orbitals and many variations of reactivity descriptors. Using PRIMoRDiA the user will be able to generate plenty of descriptors for evaluating global and local reactivities for small and large molecules, including proteins and DNA fragments. PRIMoRDiA supports the main reactivity descriptors from the Conceptual Density Functional Theory, the most famous and used reactivity theory, which works using response variables of the molecular electronic structure, as also other electrostatics properties. Our program supports plenty of methods of calculating Fukui functions, and its output can be written containing volumetric data to be rendered and/or a list of reactivity values for atoms and/or protein residues.

At the following website (PRIMoRDiA website), users will find a guide that resumes:

1. General usage

2. Specific options

3. Information needed from the quantum mechanical packages output (how to build their input files)

4. Input format and reactivity descriptors options.

5. List of generated files and descriptors.

6. How to work with the generated scripts for using graphical packages.

  • Publications that use PRIMoRDiA:

  1. Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors: DOI: 10.1021/acs.jcim.9b00860

  2. Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems: DOI: 10.1002/jcc.26148.


© 2020 by Gerd Bruno Rocha Research Group. All rights reserved.