Search results for "Elastic"
showing 10 items of 2162 documents
On the Applicability of Elastic Network Normal Modes in Small-Molecule Docking
2012
Incorporating backbone flexibility into protein-ligand docking is still a challenging problem. In protein-protein docking, normal mode analysis (NMA) has become increasingly popular as it can be used to describe the collective motions of a biological system, but the question of whether NMA can also be useful in predicting the conformational changes observed upon small-molecule binding has only been addressed in a few case studies. Here, we describe a large-scale study on the applicability of NMA for protein-ligand docking using 433 apo/holo pairs of the Astex data sets. On the basis of sets of the first normal modes from the apo structure, we first generated for each paired holo structure a…
Monolayer curvature stabilizes nanoscale raft domains in mixed lipid bilayers
2013
According to the lipid raft hypothesis, biological lipid membranes are laterally heterogeneous and filled with nanoscale ordered "raft" domains, which are believed to play an important role for the organization of proteins in membranes. However, the mechanisms stabilizing such small rafts are not clear, and even their existence is sometimes questioned. Here we report the observation of raft-like structures in a coarse-grained molecular model for multicomponent lipid bilayers. On small scales, our membranes demix into a liquid ordered (lo) and a liquid disordered (ld) phase. On large scales, phase separation is suppressed and gives way to a microemulsion-type state that contains nanometer si…
Channel Formation and Intermediate Range Order in Sodium Silicate Melts and Glasses
2004
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the structure factors exhibit an emerging prepeak around 0.9 A^-1. We show, that this prepeak has its origin in the formation of sodium rich channels in the static structure. The channels serve as preferential ion conducting pathways in the relative immobile Si-O matrix. On cooling below the glass transition this intermediate range order is frozen in.
Vibrational spectrum of the spin crossover complex [Fe(phen)(2)(NCS)(2)] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT c…
2006
The vibrational modes of the low-spin and high-spin isomers of the spin crossover complex [Fe(phen)(2)(NCS)(2)] (phen = 1,10-phenanthroline) have been measured by IR and Raman spectroscopy and by nuclear inelastic scattering. The vibrational frequencies and normal modes and the IR and Raman intensities have been calculated by density functional methods. The vibrational entropy difference between the two isomers, DeltaS(vib), which is--together with the electronic entropy difference DeltaS(el)--the driving force for the spin-transition, has been determined from the measured and from the calculated frequencies. The calculated difference (DeltaS(vib) = 57-70 J mol(-1) K(-1), depending on the m…
Elastic torsion effects in magnetic nanoparticle diblock-copolymer structures
2011
Magnetic properties of thin composite films, consisting of non-interacting polystyrene-coated γ-Fe(2)O(3) (maghemite) nanoparticles embedded into polystyrene-block-polyisoprene P(S-b-I) diblock-copolymer films are investigated. Different particle concentrations, ranging from 0.7 to 43 wt%, have been used. The magnetization measured as a function of external field and temperature shows typical features of anisotropic superparamagnets including a hysteresis at low temperatures and blocking phenomena. However, the data cannot be reconciled with the unmodified Stoner-Wohlfarth-Néel theory. Applying an appropriate generalization we find evidence for either an elastic torque being exerted on the …
Attendibilità dei modelli per la valutazione dei moduli elastici delle murature suggeriti dalle norme tecniche
2012
In this paper the results of an experimental investigation aimed to the assessment of Young moduli, rigidity moduli and other mechanical properties for different types of masonry are shown. The mechanical characteristics predicted by models proposed by some technical codes were compared against experimental data. This study was motivated by the suggestion of the Masonry Standards Joint Committee's (MSJC) code that, while proposing the use of such models, acknowledges the lack of testing in support of their validation. The experimental investigation has included compressive tests on components (blocks and mortar), diagonal compressive tests and ordinary compressive tests (orthogonally to bed…
Effect of moisture on elastic and viscoelastic properties of fiber reinforced plastics: Retrospective and current trends
2019
Abstract This chapter is a brief review of journal papers and books about moisture and composites with polymer matrix (mostly fiber reinforced composites but not exclusively). Most polymer materials and composites absorb moisture. It is well known from many papers (some of them mentioned in this chapter) over several decades that absorbed moisture essentially affects mechanical and many other important properties of polymers and polymer-based composites. The key question is: How does absorbed moisture affect mechanical properties of composites? Furthermore, the process of moisture absorption in composite structures may occur over many months and even years. More questions then arise: What i…
Effect of various moisture content on the mechanical and viscoelastic properties of giant reed Arundo donax L.
2015
The giant reed Arundo donax L. is an aggressive grass widely diffused throughout warm temperate regions. Thanks to its remarkable features as fast-growing, eco friendly and high specific properties (i.e. high strength/weight and modulus/weight ratios), it is widely used in ancient and traditional buildings, especially in the realization of supports for roof cladding and paneling of walls. A better understanding and a consequent standardization of its properties could make it more suitable for general application in the sustainable building industry. Mechanical and viscoelastic properties of the giant reed were studied as a function of the moisture content. To this scope, various sets of ree…
Influence of the volume of restorative material on the concentration of stresses in the restorative interface.
2020
Background To evaluate the microtensile strength in the adhesive interface depending on the volume of the composite resin used to restore class I cavities. Material and Methods Forty-eight human third molars received a standardized class I cavity preparation and they were separated into six experimental groups: G1 - single-bottle adhesive system; G2 - bonding system with load; G3 - single-bottle adhesive associated with low-viscosity composite resin; G4 - loaded adhesive associated with low-viscosity composite; G5 - resin-modified glass ionomer associated with single-bottle adhesive; and G6 - resin-modified glass ionomer associated with loaded adhesive. All cavities were restored with a uni…
Operator mixing and scaling deviations in asymptotically free field theories
1976
Predictions of asymptotically free field theories for scaling deviations of the structure functions are compared with recent SLAC and Fermilab data on deep-inelastic lepton-hadron scattering. Contributions of nonsinglet as well as singlet Wilson operators are taken into account. The latter contributions are found to be non-negligible; specifically it is observed, in agreement with neutrino data, that about 60% of the proton's momentum is due to gluons. The expected quantitative pattern of scaling violations is given for a large range of ..omega.. and Q/sup 2/. (AIP)