Synthesis, in silico Study, Theoretical Stereochemistry Elucidation and Antifungal Activity of New Imides Derived from Safrole
Author(s): Raquel F. Vilela, Normando A. S. Costa, Helivaldo D. S. Souza, Luiz E. G., Kelyonara M. S. de Assis, Edeltrudes O. Lima, Laísa V. Cordeiro, Bruno F. Lira, Petronio F. de Athayde-Filho, Gerd B. Rocha, and José M. Barbosa-Filho
Source: Journal of the Brazilian Chemical Society

DOI: 10.21577/0103-5053.20200110

​

Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems
Author(s): Igor Barden Grillo, Gabriel A. Urquiza‐Carvalho, Elton José Ferreira Chaves,  Gerd Bruno Rocha
Source: Journal of Computational Chemistry

DOI: 10.1002/jcc.26148

​

Elucidating Enzymatic Catalysis Using Fast Quantum Chemical Descriptors
Author(s): Igor Barden Grillo, Gabriel A. Urquiza-Carvalho, José Fernando Ruggiero Bachega, Gerd Bruno Rocha
Source: Journal of Chemical Information and Modeling

DOI: 10.1021/acs.jcim.9b00860

 

GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
Author(s): Maia, Julio Daniel Carvalho ; dos Anjos Formiga Cabral, Lucidio ; Rocha, Gerd Bruno .  
Source: Journal of Molecular Modeling
DOI: 10.1007/s00894-020-04571-6

​

PRIMoRDiA: A Software to Explore Reactivity and Electronic Structure in Large Biomolecules
Author(s): Grillo, Igor Barden ; Urquiza-Carvalho, Gabriel A. ; Rocha, Gerd Bruno 
Source: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.0c00655

 

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors
Author(s): Grillo, Igor Barden ; Bachega, José Fernando Ruggiero ; Timmers, Luis Fernando S. M. ; Caceres, Rafael A. ; de Souza, Osmar Norberto ; Field, Martin J.; Rocha, Gerd Bruno
Source: Journal of Molecular Modeling
DOI: 10.1007/s00894-020-04536-9

Synthesis, spectroscopic characterization, DFT studies, and preliminary antimicrobial evaluation of new antimony(III) and bismuth(III) complexes derived from 1,3,5-triazine
Author(s): Evandro Paulo Soares Martins, Edeltrudes de Oliveira Lima, Felipe Terra Martins, Mário Luiz Araújo de Almeida Vasconcellos, Gerd Bruno Rocha

Source: Journal of Molecular Structure
DOI: 10.1016/j.molstruc.2019.01.096

​

Synthesis, thermochemical and quantum chemical studies on antimony(III) and bismuth(III) complexes with 2,2′-bipyridine and 1,10-phenanthroline
Author(s): Evandro Paulo Soares Martins, Gerd Bruno Rocha, José de Alencar Simoni, José Geraldo de Paiva Espínola

Source: Thermochimica Acta
DOI: 10.1016/j.tca.2019.05.005
 

Determining the Relative Binding Affinity of Ricin Toxin A Inhibitors by Using Molecular Docking and Nonequilibrium Work
Author(s)Elton J. F. Chaves, Itácio Q. M. Padilha, Demétrius A. M. Araújo, Gerd B. Rocha
Source: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.8b00036

​

NAMD goes quantum: an integrative suite for hybrid simulations

Author(s): Marcelo C R Melo, Rafael C Bernardi, Till Rudack, Maximilian Scheurer, Christoph Riplinger, James C Phillips, Julio D C Maia, Gerd B Rocha, João V Ribeiro, John E Stone, Frank Neese, Klaus Schulten & Zaida Luthey-Schulten

Source: Nature Methods

DOI: 10.1038/nmeth.4638

​

RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science
Author(s): Lima, Nathalia ; Rocha, Gerd ; Freire, Ricardo ; Simas, Alfredo 
Source: Journal of the Brazilian Chemical Society
DOI: 10.21577/0103-5053.20180239
 

A simple strategy that uses molecular dynamics and semiempirical methods for the conformational searching of isomers of the macrocycle complex Na[Gd(DOTA)H2O]
Author(s): Oliveira, M. W. P.; Farias, W. A. V.; Santana, S. R.; et al.
Source: Revista Virtual de Quimica Volume: 9 Issue: 2 Pages: 641-655 Published: 2017
DOI: 10.21577/1984-6835.20170038 

​

Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods
Author(s): de Lima Bezerra Cavalcanti, Higo; Bruno Rocha, Gerd
Source: Journal of Molecular Modeling Volume: 23 Issue: 12 Pages: 363 Published: 2017/11/30
DOI: 10.1007/s00894-017-3515-5

​

Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native-like structures in protein decoy sets
Author(s): Urquiza-Carvalho, Gabriel Aires; Fragoso, Wallace Duarte; Rocha, Gerd Bruno
Source: Journal of Computational Chemistry Volume: 37 Issue: 21 Pages: 1962-1972 Published: 2016
DOI: 10.1002/jcc.24415

​

A topological assessment of the electronic structure of mesoionic compounds
Author(s): Anjos, Italo Curvelo; Rocha, Gerd Bruno
Source: Journal of Computational Chemistry Volume: 36 Issue: 25 Pages: 1907-1918 Published: 2015
DOI: 10.1002/jcc.24027

​

RM1 modeling of neodymium, promethium, and samarium coordination compounds
Authors: Manoel A. M. Filho,  José Diogo L. Dutra,  Gerd B. Rocha,  Alfredo M. Simas  and  Ricardo O. Freire
Source: Rsc Advances Volume: 5 Issue: 16 Pages: 12403-12408 Published: 2015
DOI: 10.1039/c4ra12682c

​

RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium
Authors: José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire 
Source: PLoS ONE Volume: 10 Issue: 7 Pages: e0124372 Published: 2015
DOI: 10.1371/journal.pone.0124372

​