Gerd B. Rocha

Universidade Federal da Paraíba — Brazil

Materials Science · Physical Sciences

25h-index3.1kcitations108works1.42yr avg
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Research Topics

Lanthanide and Transition Metal Complexes(38), Radioactive element chemistry and processing(27), Magnetism in coordination complexes(13), Computational Drug Discovery Methods(11), Nonlinear Optical Materials Research(10)

Publications108 total

GOVERNANÇA, GESTÃO E INTEGRALIDADE: EIXOS ESTRUTURANTES DO SUS EM PERSPECTIVA
Aracê.·2025Open Access
A-258 Vincent’s Angina: A Case Report and Retrospective Evaluation of Underdiagnosis in a Brazilian Clinical Setting
Clinical Chemistry·2025Open Access
In silico target identification and pharmacokinetic profiling of 2-aryl-quinoline-4-carboxylic acid derivatives as potential antileishmanial agents
Frontiers in Pharmacology·2025· 1 citedOpen Access
Vibrational Dynamics and Cation Mobility in the TTB Oxide K<sub>3</sub>Li<sub>2</sub>Nb<sub>5</sub>O<sub>15</sub>: A Combined Raman, AIMD, and QTAIM Study
The Journal of Physical Chemistry C·2025Open Access
MATERNIDADE INVISIBILIZADA: A SAÚDE MENTAL DE MÃES SOLO FRENTE À SOBRECARGA, AO ESTIGMA E À AUSÊNCIA DE POLÍTICAS DE APOIO
2025
EDUCAÇÃO EM SAÚDE E O PAPEL DO CLÍNICO ACERCA DO EMPODERAMENTO AO PACIENTE
2025
<i>In Silico</i> Structural Insights and Potential Inhibitor Identification Based on the Benzothiazole Core for Targeting <i>Leishmania major</i> Pteridine Reductase 1
ACS Omega·2024· 2 citedOpen Access
1,2,4-Oxadiazole Derivatives: Physicochemical Properties, Antileishmanial Potential, Docking and Molecular Dynamic Simulations of Leishmania infantum Target Proteins
Molecules·2024· 5 citedOpen Access
Deep learning for discriminating non-trivial conformational changes in molecular dynamics simulations of SARS-CoV-2 spike-ACE2
Scientific Reports·2024· 1 citedOpen Access
Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family
Journal of Molecular Modeling·2024· 5 cited
Evaluation of DFT methods for predicting geometries and NMR spectra of Bi(III) dithiocarbamate complexes with antitumor properties
Journal of Molecular Modeling·2024· 4 cited
Deep learning for discriminating non-trivial conformational changes in molecular dynamics simulations of SARS-CoV-2 spike-ACE2
Research Square (Research Square)·2024Open Access
Exploring the Electronic Structure of Knotted Proteins: The Case of Two Ornithine Transcarbamylase Family
2024Open Access
Impact of alkyl chains, electron donor substituents and acidic group on aggregation-induced emission of carboxylic acid functionalized quinoxalines
Journal of Molecular Structure·2023· 3 cited
Antiviral Activity of Flavonoids from Geopropolis of the Brazilian Jandaira Bee against Zika and Dengue Viruses
Pharmaceutics·2023· 4 citedOpen Access
Quantum chemical descriptors based on semiempirical methods for large biomolecules
The Journal of Chemical Physics·2023· 10 cited
Quantum chemical descriptors as a modeling framework for large biological structures
Elsevier eBooks·2023· 3 cited
Contributors
Elsevier eBooks·2023
The role of the electronic structure during protein folding
Zenodo (CERN European Organization for Nuclear Research)·2022Open Access
Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics
Journal of Molecular Modeling·2022· 10 cited
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Frequent Co-authors

Alfredo M. Simas(31), Ricardo O. Freire(27), Nivan B. da Costa(8), Gabriel A. Urquiza‐Carvalho(5), Mário L. A. A. Vasconcellos(5), Joseph Miller(5), Igor Barden Grillo(5), José Diogo L. Dutra(4), Manoel A. M. Filho(4), Severino Alves(3), Oscar L. Malta(3), Rodrigo Q. Albuquerque(3), Elton José Ferreira Chaves(3), James J. P. Stewart(2), Julio D. C. Maia(2), Sidney R. Santana(2), Elizete Ventura(2), Boaz G. Oliveira(2), Nikifor Rakov(2), Cid B. de Araújo(2)