Now showing items 1-10 of 634
DockBench: An integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations
(Molecular Diversity Preservation International, 2015-06-29)
Virtual screening (VS) is a computational methodology that streamlines the drug discovery process by reducing costs and required resources through the in silico identification of potential drug candidates. Structure-based ...
Modelagem molecular de derivados pirimidínicos e estudos de docking nas enzimas ciclooxigenase 1 e ciclooxigenase 2
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-graduação em Biotecnologia, 2010-11-23)
In this research molecular docking was used to study enzime-ligand complexes of Cyclooxygenase 1 (COX-1) and Cyclooxygenase 2 (COX-2) with pyrimidine derivatives, aiming at understanding the possible mechanisms of action ...
Collective variable driven molecular dynamics to improve protein protein docking scoring
In biophysics, the structural prediction of protein–protein complexes starting from the unbound form of the two interacting monomers is a major difficulty. Although current computational docking protocols are able to ...
Vinardo: A scoring function based on autodock vina improves scoring, docking, and virtual screening
(Public Library of Science, 2016-05-12)
Autodock Vina is a very popular, and highly cited, open source docking program. Here we present a scoring function which we call Vinardo (Vina RaDii Optimized). Vinardo is based on Vina, and was trained through a novel ...
Desenvolvimento da microscopia de força química usando modelagem molecular
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-graduação em Ciências dos Materiais (campus SOROCABA), 2013-03-19)
In this work was developed a prototype of a new nanobiosensor with molecular specificity through a study of theoretical models of Chemical Force Microscope. For the sensing were used molecular modeling techniques as well ...
Estudos de Docking Molecular, síntese e atividade biológica de análogos da (-)- massoialactona e da combretastatina A-4
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Quimica, 2017)
New cholic acid derivatives: Biocatalytic synthesis and molecular docking study
(Elsevier Inc, 2016-03)
A series of cholic acid derivatives was synthesized by enzyme catalysis. Eleven acetyl and ester derivatives of cholic acid, eight of them new compounds, were obtained through regioselective lipase-catalyzed reactions in ...
Docking de herbicidas na glutationa transferase tau4-4 de soja (Glycine max)
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-graduação em Biotecnologia, 2011-03-30)
This study, based on molecular docking, describes the search for the most favorable conformations when complexes between herbicides, used in soybean cultivation, and an enzyme involved in the detoxification process are ...