Research Group on Quantum Chemistry
Applied to Biological Systems
Gerd Bruno Rocha
DQ - CCEN - UFPB - Brazil
the Group Webpage of Gerd Rocha
We are a Theoretical Quantum Chemistry Group in the Department of Chemistry at UFPB.
Our researches focus on the development of new quantum chemistry methods, high-performance computing in chemistry, programming new softwares for chemistry, and molecular modeling of organic, inorganic and biological systems.
More information can be found through the links in the upper menu.
[Please note that this website is still under construction, our apologies for any inconvenience]
MOST RECENT PUBLICATIONS
Prof. Gerd Bruno Rocha
Google-Scholar: Gerd Bruno Rocha
Departamento de Química
Universidade Federal da Paraíba
João Pessoa, PB, Brazil
Caixa Postal: 5093 - CEP: 58051-970
ago 23 2021
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.
Hybrid NAMD QM/MM interface extends existing NAMD features to the quantum mechanical level, presenting features that are not yet available in any QM/MM implementation.
MOPAC2016 program has been modified to use Nvidia's GPU accelerator. All technical details of these modifications, as well as some results, benchmarks and an application in biomolecules, can be found in our publication and in the Nvidia's home page.
this section is still under construction
Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening
Synthesis, in silico Study, Theoretical Stereochemistry Elucidation and Antifungal Activity of New Imides Derived from Safrole
Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems
Discovery of RTA ricin subunit inhibitors: a computational study using PM7 quantum chemical method and steered molecular dynamics
A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers
Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors
Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives
Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives