PUBLICATIONS 2020-2015

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

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

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

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