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Villa San Pietro, Italy

Pagnini G.,CRS4
European Physical Journal: Special Topics | Year: 2011

The evolution equation for the radius of an isolated premixed flame ball is derived in the framework of a new method that strongly simplifies previous ones and highlights that they are based on Gaussian modelling of diffusion. The main idea is to split the flame ball in two components: the inner kernel, which is driven by a Poisson-type equation with a general polynomial forcing term, and the outer part, which is driven by a generalized diffusion process valid for fractional diffusive media. The evolution equation for the radius of the flame ball is finally determined as the evolution equation for the interface that matches the solution of the inner spherical kernel and the solution of the outer diffusive part and it emerges to be a nonlinear fractional differential equation. The effects of fractional diffusion on stability of solution are also picked out. © 2011 EDP Sciences and Springer.


Floris M.,CRS4 | Moro S.,University of Padua
Molecular Informatics | Year: 2012

Protein-protein interactions (PPIs) play a central and crucial role in almost every cellular process. Understanding the structural basis of protein-protein interactions can lead to the development of new drugs for treatment of various diseases. With this purpose, peptide-based drug design (PBDD) has been extensively explored in the last few decades. Peptidomimetics are compounds which mimic the biological activity of peptides while offering the advantages of improving their pharmacokinetics profiles. In this review, we would like to summarize the state of the art of computational methods which have been recently introduced to design novel peptidomimetics involved in a therapeutically relevant protein-protein recognition processes. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.


Goswami P.,University of Zurich | Erol F.,University of Zurich | Mukhi R.,University of Zurich | Pajarola R.,University of Zurich | Gobbetti E.,CRS4
User Modeling and User-Adapted Interaction | Year: 2013

We present an efficient technique for out-of-core multi-resolution construction and high quality interactive visualization of massive point clouds. Our approach introduces a novel hierarchical level of detail (LOD) organization based on multi-way kd-trees, which simplifies memory management and allows control over the LOD-tree height. The LOD tree, constructed bottom up using a fast high-quality point simplification method, is fully balanced and contains all uniformly sized nodes. To this end, we introduce and analyze three efficient point simplification approaches that yield a desired number of high-quality output points. For constant rendering performance, we propose an efficient rendering-on-a-budget method with asynchronous data loading, which delivers fully continuous high quality rendering through LOD geo-morphing and deferred blending. Our algorithm is incorporated in a full end-to-end rendering system, which supports both local rendering and cluster-parallel distributed rendering. The method is evaluated on complex models made of hundreds of millions of point samples. © 2012 Springer-Verlag.


Saxena R.K.,Jai Narain Vyas University | Pagnini G.,CRS4
Physica A: Statistical Mechanics and its Applications | Year: 2011

In recent years the interest around the study of anomalous relaxation and diffusion processes is increased due to their importance in several natural phenomena. Moreover, a further generalization has been developed by introducing time-fractional differentiation of distributed order which ranges between 0 and 1. We refer to accelerating processes when the driving power law has a changing-in-time exponent whose modulus tends from less than 1 to 1, and to decelerating processes when such an exponent modulus decreases in time moving away from the linear behaviour. Accelerating processes are modelled by a time-fractional derivative in the RiemannLiouville sense, while decelerating processes by a time-fractional derivative in the Caputo sense. Here the focus is on the accelerating case while the decelerating one is considered in the companion paper. After a short reminder about the derivation of the fundamental solution for a general distribution of time-derivative orders, we consider in detail the triple-order case for both accelerating relaxation and accelerating diffusion processes and the exact results are derived in terms of an infinite series of H-functions. The method adopted is new and it makes use of certain properties of the generalized Mittag-Leffler function and the H-function, moreover it provides an elegant generalization of the method introduced by Langlands (2006) [T.A.M. Langlands, Physica A 367 (2006) 136] to study the double-order case of accelerating diffusion processes. © 2010 Elsevier B.V. All rights reserved.


Kuleshova L.N.,CRS4 | Hofmann D.W.M.,CRS4 | Boese R.,University of Duisburg - Essen
Chemical Physics Letters | Year: 2013

Cocrystals (or multicomponent crystals) have physico-chemical properties that are different from crystals of pure components. This is significant in drug development, since the desired properties, e.g. solubility, stability and bioavailability, can be tailored by binding two substances into a single crystal without chemical modification of an active component. Here, the Flexcryst program suite, implemented with a data mining force field, was used to estimate the relative stability and, consequently, the relative solubility of cocrystals of flavonoids vs their pure crystals, stored in the Cambridge Structural Database. The considerable potency of this approach for in silico screening of cocrystals, as well as their relative solubility, was demonstrated. © 2013 Elsevier B.V. All rights reserved.

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