Search results for "PLOT"
showing 10 items of 830 documents
Reconstructing the free-energy landscape of Met-enkephalin using dihedral principal component analysis and well-tempered metadynamics
2013
Well-Tempered Metadynamics (WTmetaD) is an efficient method to enhance the reconstruction of the free-energy surface of proteins. WTmetaD guarantees a faster convergence in the long time limit in comparison with the standard metadynamics. It still suffers however from the same limitation, i.e. the non trivial choice of pertinent collective variables (CVs). To circumvent this problem, we couple WTmetaD with a set of CVs generated from a dihedral Principal Component Analysis (dPCA) on the Ramachadran dihedral angles describing the backbone structure of the protein. The dPCA provides a generic method to extract relevant CVs built from internal coordinates. We illustrate the robustness of this …
A Collective Coordinate to Obtain Free Energy Profiles for Complex Reactions in Condensed Phases.
2015
Exploration of chemical reactions in complex explicit environments has become an affordable task with the use of hybrid quantum mechanics/molecular mechanics potentials which allow calculating free energy profiles of chemical reactions under the influence of the surroundings. Tracing these free energy profiles requires the selection of a reaction coordinate, which can be cumbersome for those processes involving more than a single chemical event in a concerted step. We here propose a collective coordinate to be used in the calculation of free energy profiles for complex reactions in condensed phases. This coordinate is based in the definition of the advance along a path introduced by Brandua…
Resentimiento y verdad. Sobre la réplica de Améry a Nietzsche
2004
En su Genealogía de la moral, Nietzsche situó el resentimiento del débil en la base de la moralización de los valores originales del fuerte -entre ellos, la crueldad inherente a la afirmación de la vidaque transformó éstos en negativos. A esta idea del resentimiento como un mecanismo esencialmentedistorsionador se opone Jean Améry, víctima de la violencia nazi, en Más alZa de la culpa y la expiación (1966), donde reivindica su resentimiento hacia los verdugos y sus cómplices como un instrumento de verdad para exigirles el reconocimiento de su crimen y la negación de su condición de verdugos. El objetivo del artículo es reconstruir la trama conceptual en que se articula la divergencia entre …
Stability of the Calderón problem in admissible geometries
2014
In this paper we prove log log type stability estimates for inverse boundary value problems on admissible Riemannian manifolds of dimension n ≥ 3. The stability estimates correspond to the uniqueness results in [13]. These inverse problems arise naturally when studying the anisotropic Calderon problem. peerReviewed
Development of an Italian RM Y-STR haplotype database: Results of the 2013 GEFI collaborative exercise.
2015
Recently introduced rapidly mutating Y-chromosomal short tandem repeat (RM Y-STR) loci, displaying a multiple-fold higher mutation rate relative to any other Y-STRs, including those conventionally used in forensic casework, have been demonstrated to improve the resolution of male lineage differentiation and to allow male relative separation usually impossible with standard Y-STRs. However, large and geographically-detailed frequency haplotype databases are required to estimate the statistical weight of RM Y-STR haplotype matches if observed in forensic casework. With this in mind, the Italian Working Group (GEFI) of the International Society for Forensic Genetics launched a collaborative ex…
A synchrotron radiation X-ray scattering study of aqueous solutions of native DNA
1999
Synchrotron radiation small-angle X-ray scattering (SAXS) was used to investigate solutions of native DNA at different ionic strengths and temperatures. The mass per unit length, radius of gyration of the cross-section of DNA and apparent second virial coefficient (A2) were obtained from Zimm plots in the rodlike particle approximation. The values of A2 obtained in this way are positive and almost constant indicating that the repulsive interactions still influence the scattering patterns at resolutions as high as 5-8 nm. SAXS measurements in continuous temperature scans indicate that the rod approximation is valid over a wide temperature range during DNA melting and confirm that the rodlike…
Application of the modelling power approach to variable subset selection for GA-PLS QSAR models
2007
A previously developed function, the Modelling Power Plot, has been applied to QSARs developed using partial least squares (PLS) following variable selection from a genetic algorithm (GA). Modelling power (Mp) integrates the predictive and descriptive capabilities of a QSAR. With regard to QSARs for narcotic toxic potency, Mp was able to guide the optimal selection of variables using a GA. The results emphasise the importance of Mp to assess the success of the variable selection and that techniques such as PLS are more robust following variable selection.
First Evidence for cos2β>0 and Resolution of the Cabibbo-Kobayashi-Maskawa Quark-Mixing Unitarity Triangle Ambiguity
2018
We present first evidence that the cosine of the CP-violating weak phase 2β is positive, and hence exclude trigonometric multifold solutions of the Cabibbo-Kobayashi-Maskawa (CKM) Unitarity Triangle using a time-dependent Dalitz plot analysis of B^{0}→D^{(*)}h^{0} with D→K_{S}^{0}π^{+}π^{-} decays, where h^{0}∈{π^{0},η,ω} denotes a light unflavored and neutral hadron. The measurement is performed combining the final data sets of the BABAR and Belle experiments collected at the ϒ(4S) resonance at the asymmetric-energy B factories PEP-II at SLAC and KEKB at KEK, respectively. The data samples contain (471±3)×10^{6}BB[over ¯] pairs recorded by the BABAR detector and (772±11)×10^{6}BB[over ¯] p…
Application of the SKYRAD Improved Langley plot method for the in situ calibration of CIMEL Sun-sky photometers
2007
The in situ procedure for determining the solar calibration constants, originally developed for the PREDE Sun-sky radiometers and based on a modified version of the Langley plot, was applied to a CIMEL instrument located in Valencia, Spain, not integrated into AERONET. Taking into account the different mechanical and electronic characteristics of the two radiometers, the method was adapted to the characteristics of the CIMEL instrument. The iterative procedure for the determination of the solar calibration constants was applied to a 3-year data set. The results were compared with the two sets of experimental calibration constants determined during this period using the standard Langley plot…
Pinus halepensis M. versus Quercus ilex subsp. Rotundifolia L. runoff and soil erosion at pedon scale under natural rainfall in Eastern Spain three d…
2017
Abstract Afforestation aims to recover the vegetation cover, and restore natural ecosystems. The plant species selected for restoration will determine species richness and the fate of the ecosystem. Research focussing on the impact of vegetation recovery on soil quality are abundant, especially on fire affected land and where rehabilitation, afforestation and restoration projects were carried out. However, little is known about how different plants species affect soil erosion and water losses, which are key factors that will impact the fate of the afforested land. Aleppo pine (Pinus halepensis M.) is the species commonly used for afforestation in the Mediterranean and is very successful whe…