Search results for "force"
showing 10 items of 3423 documents
Orientation Adaptive Minimal Learning Machine for Directions of Atomic Forces
2021
Machine learning (ML) force fields are one of the most common applications of ML in nanoscience. However, commonly these methods are trained on potential energies of atomic systems and force vectors are omitted. Here we present a ML framework, which tackles the greatest difficulty on using forces in ML: accurate prediction of force direction. We use the idea of Minimal Learning Machine to device a method which can adapt to the orientation of an atomic environment to estimate the directions of force vectors. The method was tested with linear alkane molecules. peerReviewed
Analistas simbólicos, jerarquía urbana y atracción de talento en las ciudades mundiales españolas (2005-2019): un análisis a partir de la EPA
2021
Este trabajo utiliza los microdatos de la Encuesta de población activa del INE entre 2005 y 2019 para analizar el nivel de competencias de la población ocupada, los procesos de cualificación del mercado de trabajo de las ciudades mundiales españolas (Madrid, Barcelona, Valencia, Sevilla y Bilbao) y el papel que están teniendo las migraciones de profesionales y técnicos altamente cualificados como reflejo de su capacidad diferencial para atraer talento externo. Siguiendo el marco conceptual propuesto por Allen J. Scott de creciente polarización de los mercados de trabajo metropolitanos entre una clase de «analistas simbólicos» de alta cualificación y una «subclase de servicios», se considera…
Vecchi e nuovi problemi in tema di intervento dei creditori nell’esecuzione (note a margine di Cass. S.U. n. 61 del 7 gennaio 2014)
2015
Nel contributo in oggetto l'autore, muovendo dalla decisione delle Sezioni Unite della Cassazione n. 61 del 7 gennaio 2014, coglie l'occasione per riesaminare le vecchie e nuove problematiche sottese all’intervento dei creditori nel processo esecutivo. Il primo tema affrontato è quello della par condicio creditorum, che viene esaminata nella sua storia evolutiva dal Code Napoleon, al suo periodo di massima estensione, dato dal codice del 1940, fino al suo ridimensionamento a seguito delle riforme del 2005. Esamina quindi la possibilità del possibile superamento quoad effectum della distinzione tra intervento di creditori con titolo e senza titolo, alla luce delle evoluzioni della giurisprud…
Search for intermediate mass black hole binaries in the first and second observing runs of the Advanced LIGO and Virgo network
2019
Gravitational wave astronomy has been firmly established with the detection of gravitational waves from the merger of ten stellar mass binary black holes and a neutron star binary. This paper reports on the all-sky search for gravitational waves from intermediate mass black hole binaries in the first and second observing runs of the Advanced LIGO and Virgo network. The search uses three independent algorithms: two based on matched filtering of the data with waveform templates of gravitational wave signals from compact binaries, and a third, model-independent algorithm that employs no signal model for the incoming signal. No intermediate mass black hole binary event was detected in this sear…
Directed Assembly of Cellulose Nanocrystals in Their Native Solid-State Template of a Processed Fiber Cell Wall
2021
Funding Information: I.S. thanks The Academy of Finland (grant no. 300364) for funding this work. C.D. acknowledges funding from FAPESP (grant 13/07932‐6). P.A.P. thanks the Emil Aaltonen Foundation and Academy of Finland (grant no. 315768) for funding and ESRF for beamtime at beamline D2am (experiment 02‐01‐885). Rita Hatakka is acknowledged for her assistance with the GPC measurements. Work of M.L. was supported by the Jane and Aatos Erkko Foundation. The work is a part of the FinnCERES Bioeconomy ecosystem. Publisher Copyright: © 2021 The Authors. Macromolecular Rapid Communications published by Wiley-VCH GmbH Copyright: Copyright 2021 Elsevier B.V., All rights reserved. Nanoparticle ass…
Seeking the Source of Catalytic Efficiency of Lindane Dehydrochlorinase, LinA.
2020
Herein we present the results of an in-depth simulation study of LinA and its two variants. In our analysis, we combined the exploration of protein conformational dynamics with and without bound substrates (hexachlorocyclohexane (HCH) isomers) performed using molecular dynamics simulation followed by the extraction of the most frequently visited conformations and their characteristics with a detailed description of the interactions taking place in the active site between the respective HCH molecule and the first shell residues by using symmetry-adapted perturbation theory (SAPT) calculations. A detailed investigation of the conformational space of LinA substates has been accompanied by desc…
Local vs global motions in protein folding
2013
It is of interest to know whether local fluctuations in a polypeptide chain play any role in the mechanism by which the chain folds to the native structure of a protein. This question is addressed by analyzing folding and non-folding trajectories of a protein; as an example, the analysis is applied to the 37-residue triple β-strand WW domain from the Formin binding protein 28 (FBP28) (PDB ID: 1E0L). Molecular dynamics (MD) trajectories were generated with the coarse-grained united-residue force field, and one- and two-dimensional free-energy landscapes (FELs) along the backbone virtual-bond angle θ and backbone virtual-bond-dihedral angle γ of each residue, and principal components, respect…
Selective derivatisation of resorcarenes: 1. The regioselective formation of tetra-benzoxazine derivatives
1997
Abstract Four 5,6-benzo-1,3-oxazine rings are formed by the condensation of resorcarenes with various aliphatic or aromatic primary amines and formaldehyde. From four possible regioisomers only the C4 symmetrical compound is isolated in yields of up to 90%. Semiempirical calculations confirm its relative stability, which is due to the possible formation of four intramolecular OH…O hydrogen bonds. The regioselectivity of the reaction is further established for two examples by single crystal X-ray analysis. A solvent molecule is included in the extended cavity.
Thermal Degradation of Green Asparagus Texture
2019
A cutting cell was developed to evaluate the texture of green asparagus by measuring its resistance to being cut with a wire. The cell was used in conjunction with a universal texturometer and improved on the single-point method of the Wilder fibrometer. Experimental conditions were determined for using the cell to measure the cutting resistance of asparagus subjected to different extents of heat treatment. Better discrimination between samples was obtained than with a Kramer cell. The fresh asparagus spears. were heated at temperatures between 70 and 100°C for different lengths of time and the kinetics of the degradation of texture was studied. A biphasic (two-component) behavior was obser…
Force probe measurements of antibody-antigen interactions.
2000
The surface force apparatus has been used to quantify directly the forces that govern the interactions between proteins and ligands. In this work, we describe the measured interactions between the antigen fluorescein and the Fab' fragment of the monoclonal 4-4-20 anti-fluorescyl IgG antibody. Here we first describe the use of the surface force apparatus to demonstrate directly the impact of the charge composition in the region of the antibody binding site on the antibody interactions. Several approaches are described for immobilizing antigens, antibodies, and proteins in general for direct force measurements. The measured force profiles presented are accompanied by an extensive discussion o…