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Análise da interação molecular proteína-herbicida através de simulação computacional: aplicação no desenvolvimento de nanobiossensores
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Química - PPGQ, 2013-04-29)
In this study, our goal was evaluate the interactive forces between the Atomic force microscope tip (AFM tip) and an important enzyme responsible to fatty acids synthesis in all living beings (Acetyl CoA Carboxylase - fic ...
Molecular Dynamics Simulations of Substrate Release from Trypanosoma cruzi UDP-Galactopyranose Mutase
(American Chemical Society, 2019-02)
The enzyme UDP-galactopyranose mutase (UGM) represents a promising drug target for the treatment of infections with Trypanosoma cruzi. We have computed the Potential of Mean Force for the release of UDP-galactopyranose ...
Amorphous ZrF4-a molecular dynamics study
(Elsevier B.V., 1993-09-01)
Using an effective two-body interaction potential, a molecular dynamics study of the structural properties of amorphous ZrF4 phase is presented. The effective pair potential includes steric repulsion, Coulomb interaction ...
Topologically Closed Macromolecules Made of Single Walled Carbon Nanotubes-'Super'-Fullerenes
(Amer Scientific PublishersValenciaEUA, 2010)
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking
(John Wiley & Sons IncHobokenEUA, 2003)
Helix 12 dynamics and thyroid hormone receptor activity: experimental and molecular dynamics studies of Ile280 mutants
(ElsevierAmsterdam, 2011-10)
Nuclear hormone receptors (NRs) form a family of transcription factors that mediate cellular responses initiated by hormone binding. It is generally recognized that the structure and dynamics of the C-terminal helix 12 ...
Insertion and expulsion mechanism of an amphiphile in a membrane mimetic
(Amer Chemical SOC, 2018)
A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium ...
Simultaneous Orientational and Conformational Molecular Dynamics in Solid 1,1,2-Trichloroethane
(American Chemical Society, 2018-03-22)
The molecular dynamics in the ambient-pressure solid phase of 1,1,2-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline ...