In order to develop promising cyclin dependent kinase 1 inhibitors, homology modeling, docking and molecular dynamic simulation techniques were applied to get insight into the functional and structural properties of cyclin dependent kinase 1 (CDK1). Since there is no reported CDK1 crystal structural data, the three dimensional structure of CDK1 was constructed based on homology modeling. An extensive dynamic simulation was also performed on a Flavopiridol-CDK1 complex for probing the binding pattern of Flavopiridol in the active site of CDK1. The binding modes of other inhibitors to CDK1 were also proposed by molecular docking. The structural requirement for developing more potent CDK1 inhibitors was obtained by the above-mentioned molecular simulations and pharmacophore modeling.
We have examined the characteristics of macrophages that are prominent in the pathogenesis of asthma. We report here that macrophages from the lungs of mice with experimental allergic asthma express FR-β. We further document that these FR-β(+) macrophages coexpress markers of alternatively activat...
We study the equilibrium time correlations for the conserved fields of
Classical anharmonic chains and argue that their dynamic correlator can be
Predicted on the basis of nonlinear fluctuating hydrodynamics. In fact our
Scheme is more general and would cover also other one-dimensional hamiltonian
We study the consequences of different realizations of diffusion processes in
Relativistic Langevin simulations. We elaborate on the Ito-Stratonovich dilemma
By showing how microscopically calculated transport coefficients as obtained
From a Boltzmann/Fokker-Planck equation can be implemented to lea...
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