Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Elizabeth A. Villar"'
Autor:
Sandor Vajda, Dmitri Beglov, Dima Kozakov, Elizabeth A. Villar, John A. Porco, Spandan Chennamadhavuni, Adrian Whitty
Publikováno v:
Nature chemical biology
The potential utility of synthetic macrocycles as drugs, particularly against low druggability targets such as protein-protein interactions, has been widely discussed. There is little information, however, to guide the design of macrocycles for good
Autor:
Elizabeth A. Villar, Stephen L. Sazinsky, Brandon S. Zerbe, Mary S. Golden, R. Georgiadis, Sandor Vajda, Adrian Whitty, Shaun M. Cote, Marianna K. Sayeg, Dmitri Beglov, Dima Kozakov
Publikováno v:
Journal of the American Chemical Society. 135:6242-6256
We report a comprehensive analysis of binding energy hot spots at the protein-protein interaction (PPI) interface between nuclear factor kappa B (NF-κB) essential modulator (NEMO) and IκB kinase subunit β (IKKβ), an interaction that is critical f
Autor:
Dmitri Beglov, Dima Kozakov, Sandor Vajda, Hanieh Mirzaei, Elizabeth A. Villar, Scott E. Mottarella, Pirooz Vakili, Ioannis Ch. Paschalidis, Shahrooz Zarbafian
Publikováno v:
Journal of chemical theory and computation. 11(3)
In this paper, we extend a recently introduced rigid body minimization algorithm, defined on manifolds, to the problem of minimizing the energy of interacting flexible molecules. The goal is to integrate moving the ligand in six dimensional rotationa
Autor:
Ioannis Ch. Paschalidis, Scott E. Mottarella, Sandor Vajda, Hanieh Mirzaei, Dmitri Beglov, Dima Kozakov, Elizabeth A. Villar, Pirooz Vakili
Publikováno v:
CDC
Our work is motivated by energy minimization of biological macromolecules, an essential step in computational docking. By allowing some ligand flexibility, we generalize a recently introduced novel representation of rigid body minimization as an opti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75437774c9e8972ed640da141ccc9395
https://europepmc.org/articles/PMC4019453/
https://europepmc.org/articles/PMC4019453/
Publikováno v:
Entornos. 28:28
El presente documento muestra los resultados de un trabajo de investigación realizado en el marco de la Maestría en Educación SUE-CARIBE con el objetivo de comprender la influencia de las concepciones de lectura de los docentes de educación bási