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Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules. Many thousands of calculations are performed every day, some offering results which approach experimental accuracy. However, in contrast to other disciplines, such as(More)
A novel software (VSDMIP) for the virtual screening (VS) of chemical libraries integrated within a MySQL relational database is presented. Two main features make VSDMIP clearly distinguishable from other existing computational tools: (i) its database, which stores not only ligand information but also the results from every step in the VS process, and (ii)(More)
BACKGROUND The stability of proteins is governed by the heat capacity, enthalpy and entropy changes of folding, which are strongly correlated to the change in solvent accessible surface area experienced by the polypeptide. While the surface exposed in the folded state can be easily determined, accessibilities for the unfolded state at the atomic level(More)
Purpose – To develop a simplified robust control scheme for a class of nonlinear time-varying uncertain chaotic systems. Design/methodology/approach – By means of input-to-state stability theory, a new robust adaptive control scheme is designed, which is simpler than the one proposed by Li et al. and applicable to a larger class of nonlinear systems. Only(More)
A new cascade passivity-based control scheme for tracking purposes is proposed in this paper. The proposed scheme is valid for a certain class of nonlinear systems even with unstable zero dynamic, and it is also useful for regulation and stabilization purposes. The cases where all system parameters are assumed to be known (nonadaptive case) and also the(More)
Molecular simulations are used in many areas of biotechnology, such as drug design and enzyme engineering. Despite the development of automatic computational protocols, analysis of molecular interactions is still a major aspect where human comprehension and intuition are key to accelerate, analyze, and propose modifications to the molecule of interest. Most(More)
— In this paper, we show that the reduction of divisors in the Jacobian of a curve C can be performed by considering the intersections of a suitable projective model of C with quadrics in projective space. We apply this idea to certain projective model of elliptic and hyperelliptic curves on one hand, and to the canonical model of C ab curves on the other(More)
In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: Abstract The problem of adaptive stabilization of a class of continuous-time and(More)