Dasatinib is a tyrosine kinase inhibitor (TKI) that is used to treat chronic myeloid leukemiaand in the management of ulcerative colitis (UC) and to provide appropriate results in treatment. Dasatinib is significantly higher and faster than full cytogenetic and large molecular responses as compared to imatinib. In the recent study, using the NMR data, thermochemical properties of the dasa...

Protein-protein interactions, particularly weak and transient ones, are often mediated by peptide recognition domains, such as Src Homology 2 and 3 (SH2 and SH3) domains, which bind to specific sequence and structural motifs. It is important but challenging to determine the binding specificity of these domains accurately and to predict their physiological interacting partners. In this study, th...

a closed form three-dimensional solution is presented for determination of the local buckling (cell buckling) load of the nanosheets. moreover, an expression is proposed for the effective 2d young’s modulus of the unit cell of the nanosheet. in this regard, a three-dimensional efficient space-frame-like geometrical model with angular and extensional compliances is considered to investigate stab...

A novel class of noscapine derivatives known as 9-arylimino noscapinoids was designed by substituting arylimino groups (Schiff bases) at the C-9 position. These molecules were docked with αβ-tubulin complex and a panel three top scoring molecules, 4-6 based on docking score screened out. bind tubulin robust predicted binding energy -37.24 kcal/mol -45.41 for 4, -39.73 -47.74 5, -43.62 -49.72 6 ...

Detailed knowledge of how molecules recognize interaction partners and of the conformational preferences of biomacromolecules is pivotal for understanding biochemical processes. Such knowledge also provides the foundation for the design of novel molecules, as undertaken in pharmaceutical research. Computer-based free energy calculations enable a detailed investigation of the energetic factors t...

Reduction theory for mechanical systems with symmetry has its roots in the classical works in mechanics of Euler, Jacobi, Lagrange, Hamilton, Routh, Poincaré, and others. The modern vision of mechanics includes, besides the traditional mechanics of particles and rigid bodies, field theories such as electromagnetism, fluid mechanics, plasma physics, solid mechanics as well as quantum mechanics, ...

In this paper we further investigate some applications of Nambu mechanics in hydrodynamical systems. Using the Euler equations for a rotating rigid body Névir and Blender [J. Phys. A 26 (1993), L1189–L1193] had demonstrated the connection between Nambu mechanics and noncanonical Hamiltonian mechanics. Nambu mechanics is extended to incompressible ideal hydrodynamical fields using energy and hel...

Constant dielectric (CD) and distance-dependent dielectric (DDD) functions are the most popular and widespread in the Molecular Mechanics simulations of large molecular systems. In this article, we present a simple procedure to derive an effective dielectric constant, epsilon (out,eff), for these two methods based on numerical solutions of the Poisson equation. It was found that because of the ...

A Poisson algebra is a commutative algebra with a Lie bracket {, } satisfying the Leibniz rule. Such algebras appear in classical mechanics. Namely, functions on the phase space form a Poisson algebra, and Hamilton’s equation of motion is df dt = {f, H}, where H is the Hamiltonian (energy) function. Moreover, the transition from classical to quantum mechanics can be understood in terms of defor...