Search results for " Molecular dynamic"
showing 10 items of 128 documents
Exploring the non-covalent ligand-binding mechanism on immunoproteasome by enhanced Molecular Dynamics
2021
Selective inhibition of immunoproteasome is a valuable strategy to treat autoimmune and inflammatory diseases, and hematologic malignancies. In particular, non-covalent inhibition is strongly desirable because it is free of the drawbacks and side effects associated with covalent inhibition. Recently, a new series of amide derivatives with Ki values in the low/submicromolar ranges toward the β1i subunit have been identified as non-covalent inhibitors 1 . We investigated the binding mechanism of the most potent and selective inhibitor (1) to elucidate the steps from the ligand entrance into the binding pocket to the ligand-induced conformational changes. We carried out a total of 400ns of MD-…
Mesoscopic organization in ionic liquids.
2017
We discuss some published results and provide new observations concerning the high level of structural complexity that lies behind the nanoscale correlations in ionic liquids (ILs) and their mixtures with molecular liquids. It turns out that this organization is a consequence of the hierarchical construction on both spatial (from ångström to several nanometer) and temporal (from fraction of picosecond to hundreds of nanosecond) scales, which requires joint use of experimental and computational tools. © 2017, Springer International Publishing Switzerland.
Mesoscopic structural organization in triphilic room temperature ionic liquids
2013
Room temperature ionic liquids are one of the most exciting classes of materials in the last decade. The interest for these low melting, ionic compounds stems from both their technological impact and the stimulating plethora of structural and dynamic peculiarities in the mesoscopic space-time scales. It is nowadays well-established that they are characterised by an enhanced degree of mesoscopic order originating from their inherent amphiphilicity. In this contribution we highlight the existence of a further degree of mesoscopic complexity when dealing with RTILs bearing a medium length fluorous tail: such triphilic materials (they simultaneously contain polar, hydrophobic and fluorophilic m…
Classical and ab-initio molecular dynamic simulation of an amorphous silica surface
2001
We present the results of a classical molecular dynamic simulation as well as of an ab initio molecular dynamic simulation of an amorphous silica surface. In the case of the classical simulation we use the potential proposed by van Beest et al. (BKS) whereas the ab initio simulation is done with a Car-Parrinello method (CPMD). We find that the surfaces generated by BKS have a higher concentration of defects (e.g. concentration of two-membered rings) than those generated with CPMD. In addition also the distribution functions of the angles and of the distances are different for the short rings. Hence we conclude that whereas the BKS potential is able to reproduce correctly the surface on the …
Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target.
2014
Body weight control is a mechanism finely regulated by several hormonal, metabolic, and nervous pathways. The leptin receptor (Ob-R) is crucial for energy homeostasis and regulation of food uptake. Leptin is a 16 kDa hormone that is mainly secreted by fat cells into the bloodstream, and under normal circumstances, circulating levels are proportionate to the fat body mass. Sensing of elevated leptin levels by the hypothalamic neurocircutry activates a negative feedback loop resulting in reduced food intake and increased energy expenditure. Decreased concentrations lead to opposite effects. Therefore rational design of leptin agonists constitute an appealing challenge in the battle against ob…
Electronic-structure-induced deformations of liquid metal clusters
1995
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by opening a gap at the Fermi level. The closed-shell Na$_8$ remains magic also at the liquid state.
A step forward in disclosing the secret of stradivari's varnish by NMR spectroscopy
2017
It is commonly thought that the varnishes used by the great violin-maker Antonio Stradivari may have a role in determining not only the esthetical features but also the acoustic properties of his instruments, and the idea of a “lost secret” is still widespread among musicians and violin-makers. Previous scientific researches on varnish samples of Stradivari's instruments revealed that they were generally made by a mix of linseed oil with and colophony or metal rosinates in different ratios ranging between 75/25 (oil/resin) and 60/40 (oil/rosinate). However, it is still not clear whether the mixture composition can be related to any structural and/or functional feature of the resulting varni…
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
2013
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water cluste…
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
1999
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting of the simulated electronic densities of states by the self-consistently determined values of the asymptotic exchange-correlation potential, agree well with the measured ones, allowing reliable structural assignments and theoretical estimation of the clusters' temperatures.
Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
2020
Financial support provided by ERDF project No. 1.1.1.2/VIAA/l/16/147 (1.1.1.2/16/I/001) under the activity “Post-doctoral research aid” realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s681 .