Browsing by Subject "Molecular dynamics"

Analysis of α4β1 Integrin Specific Antagonists Binding Modes: Structural Insights by Molecular Docking, Molecular Dynamics and Linear Interaction Energy Method for Free Energy Calculations

Silva, João Hermínio Martins da et al. | Date Issued: 2010

A integrina VLA-4 (integrina a4b1) participa da fisiopatologia de uma grande variedade de doenças, incluindo asma, esclerose múltipla, artrite reumatóide e diabetes. A seletividade de ligantes por essa integrina permanece ...

Desenvolvimento de um anticorpo não-competitivo para a proteína de morte celular programada 1 de Homo sapiens (HsPD-1) por meio de métodos computacionais

Gaieta, Eduardo Menezes | Date Issued: 2024

A via da Proteína de Morte Celular Programada 1 (PD-1) e seu Ligante 1 (PD-L1) tem sido identificada como um alvo terapêutico significativo, uma vez que a sua inibição, principalmente por meio de anticorpos monoclonais, ...

Development of New Potential Inhibitors of 1 Integrins through In Silico Methods—Screening and Computational Validation

Vasconcelos, Disraeli et al. | Date Issued: 2022

Differences in Charge Distribution in Leishmania tarentolae Leishmanolysin Result in a Reduced Enzymatic Activity

Ennes-Vidal, Vitor et al. | Date Issued: 2022

Effects of the Q80K Polymorphism on the Physicochemical Properties of Hepatitis C Virus Subtype 1a NS3 Protease

Silva, Allan Peres da et al. | Date Issued: 2019

Evidence for Disruption of Mg2C Pair as a Resistance Mechanism Against HIV-1 Integrase Strand Transfer Inhibitors

Machado, Lucas de Almeida et al. | Date Issued: 2020

Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids

Costa, Renyer A. et al. | Date Issued: 2021

Human LC3 and GABARAP subfamily members achieve functional specificity via specific structural modulations

Jatana, Nidhi et al. | Date Issued: 2019

Identification of a Selective PDE4B Inhibitor From Bryophyllum pinnatum by Target Fishing Study and In Vitro Evaluation of Quercetin 3-O-α-L-Arabinopyranosyl-(1→2)-O-α-L-Rhamnopyranoside

Lourenço, Estela M. G. et al. | Date Issued: 2020

In silico identification of inhibitors of ribose 5-phosphate isomerase from Trypanosoma cruzi using ligand and structure based approaches

Sinatti, Vanessa de V. C. et al. | Date Issued: 2017

In silico identification of novel APRIL peptide antagonists and binding insights by molecular modeling and immunosorbent assays

Silva, João Hermínio Martins da et al. | Date Issued: 2015

In silico investigation of riboswitches in fungi: structural and dynamical insights into TPP riboswitches in Aspergillus oryzae

Vargas-Junior, Valdemir et al. | Date Issued: 2022

In silico structural characterization of protein targets for drug development against Trypanosoma cruzi

Lima, Carlyle Ribeiro et al. | Date Issued: 2016

Insights into the Mechanism of Ethionamide Resistance in Mycobacterium tuberculosis through an in silico Structural Evaluation of EthA and Mutants Identified in Clinical Isolates

Souza, Vinicius Carius de et al. | Date Issued: 2020

Investigating the differential activation of vascular endothelial growth factor (VEGF) receptors

Horta, Bruno Araújo Cautiero et al. | Date Issued: 2009

Mefloquine synergism with anti-tuberculosis drugs and correlation to membrane effects: Biologic, spectroscopic and molecular dynamics simulations studies

Santos, Marinalva Cardoso dos et al. | Date Issued: 2021

Modeling of the CD20 and CD52 membrane receptors and study of their interaction with DMPC membrane by molecular dynamic simulation

Lourenzoni, Marcos Roberto et al. | Date Issued: 2016

Modeling the zing finger protein SmZF1 from Schistosoma mansoni: Insights into DNA binding and gene regulation

Bitar, Mainá et al. | Date Issued: 2013

Molecular Modeling Applied to the Discovery of New Lead Compounds for P2 Receptors Based on Natural Sources

Alberto, Anael Viana Pinto et al. | Date Issued: 2020

Novel Insights Into Leishmania (Viannia) braziliensis In Vitro Fitness Guided by Temperature Changes Along With Its Subtilisins and Oligopeptidase B

Zabala-Peñafiel, Anabel et al. | Date Issued: 2022