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Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models
(Royal Society of Chemistry, 2015-07)
With >800 members in humans, the G protein-coupled receptor (GPCR) super-family is the target for more than 30% of the marketed drugs. The recent boom in GPCR crystallography has enabled the solution of ∼30 different GPCR ...
THEORETICAL MODEL OF ALDOLASE FRUCTOSE 1,6 BIPHOSPHATE FROM Trypanosome brucei
(Sociedad Chilena de Química, 2010)
An efficient use of X-ray information, homology modeling, molecular dynamics and knowledge-based docking techniques to predict protein-monosaccharide complexes
(Oxford University Press, 2018-11)
Unraveling the structure of lectin-carbohydrate complexes is vital for understanding key biological recognition processes and development of glycomimetic drugs. Molecular Docking application to predict them is challenging ...
Function inferences from a molecular structural model of bacterial ParE toxin
(2010)
Toxin-antitoxin (TA) systems contribute to plasmid stability by a mechanism that relies on the differential stabilities of the toxin and antitoxin proteins and leads to the killing of daughter bacteria that did not receive ...
Geometrical correlation indices using homological constructions on manifolds
(2018)
Abstract The course of dimensionality is a common problem in statistics and data
analysis. Variable sensitivity analysis methods are a well studied and established
set of tools designed to overcome these sorts of problems. ...
Geometrical correlation indices using homological constructions on manifolds
(2018)
Abstract The course of dimensionality is a common problem in statistics and data
analysis. Variable sensitivity analysis methods are a well studied and established
set of tools designed to overcome these sorts of problems. ...
Molecular models of cyclin-dependent kinase 1 complexed with inhibitors
(Elsevier B.V., 2004-11-12)
Roscovitine and flavopiridol have been shown to potently inhibit cyclin-dependent kinase 1 and 2 (CDK1 and 2). The structures of CDK2 complexed with roscovitine and deschoroflavopiridol have been reported, however no ...