Results 61 to 70 of about 979,411 (289)

Umbrella Refinement of Ensembles—An Alternative View of Ensemble Optimization

Molecules
The elucidation of protein dynamics, especially in the context of intrinsically disordered proteins, is challenging and requires cooperation between experimental studies and computational analysis.
Johannes Stöckelmaier, Tümay Capraz, Chris Oostenbrink   +2 more
doaj   +1 more source

On the Statistics of Reaction-Diffusion Simulations for Molecular Communication

, 2015
A molecule traveling in a realistic propagation environment can experience stochastic interactions with other molecules and the environment boundary. The statistical behavior of some isolated phenomena, such as dilute unbounded molecular diffusion, are ...
Cheung, Karen C., Noel, Adam, Schober, Robert   +2 more
core   +1 more source

The role of lipid metabolism in neuronal senescence

FEBS Open Bio, EarlyView.
Disrupted lipid metabolism, through alterations in lipid species or lipid droplet accumulation, can drive neuronal senescence. However, lipid dyshomeostasis can also occur alongside neuronal senescence, further amplifying tissue damage. Delineating how lipid‐induced senescence emerges in neurons and glial cells, and how it contributes to ageing and ...
Dikaia Tsagkari, Eleftheria Panagiotidou, Nektarios Tavernarakis   +2 more
wiley   +1 more source

Graphenyldiene: A new sp2-graphene-like nanosheet

Carbon Trends
The race and the discovery of novel two-dimensional (2D) carbon-based materials have been intensified because many are suitable for energy storage systems, thermoelectric devices, and catalysis applications.
José A.S. Laranjeira, Nicolas F. Martins, Pablo A. Denis, Julio R. Sambrano   +3 more
doaj   +1 more source

Computational prediction of L_{3} EXAFS spectra of gold nanoparticles from classical molecular dynamics simulations

, 2011
We present a computational approach for the simulation of extended x-ray absorption fine structure (EXAFS) spectra of nanoparticles directly from molecular dynamics simulations without fitting any of the structural parameters of the nanoparticle to ...
Comaschi, Tatiana, Price, Stephen W.T., Roscioni, Otello Maria, Russell, Andrea E., Skylaris, Chris-Kriton, Zonias, Nicholas   +5 more
core   +1 more source

C2α‐carbanion‐protonating glutamate discloses tradeoffs between substrate accommodation and reaction rate in actinobacterial 2‐hydroxyacyl‐CoA lyase

FEBS Open Bio, EarlyView.
Enzymes of the 2‐hydroxyacyl‐CoA lyase group catalyze the condensation of formyl‐CoA with aldehydes or ketones. Thus, by structural adaptation of active sites, practically any pharmaceutically and industrially important 2‐hydroxyacid could be biotechnologically synthesized. Combining crystal structure analysis, active site mutations and kinetic assays,
Michael Zahn, Barbara Seroka, Ryszard Lazny, Zenon Lotowski, Thore Rohwerder   +4 more
wiley   +1 more source

A semi-schematic model for the center of mass dynamics in supercooled molecular liquids

, 1997
We introduce a semi-schematic mode-coupling model to describe the slow dynamics in molecular liquids, retaining explicitly only the description of the center of mass degrees of freedom.
A. P. Sokolov, A. Uhlherr, C. Alba-Simionesco, E. Leutheusser, F. Sciortino, F. Sciortino, Filippo Thiery, Foley, Francesco Sciortino, G. Li, H. J. C. Berendsen, H. Teichler, H. Z. Cummins, J.-L. Barrat, K. Kawasaki, L. J. Lewis, Linda Fabbian, M. Narouth, N. J. Tao, Piero Tartaglia, R. Schilling, R. Schilling, R. Schilling, S. Franz, S. Kämmerer, T. Franosch, W. Götze, W. Götze, W. Götze, W. Kob, W. Kob   +30 more
core   +1 more source

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Finite particle size effects on dynamic and structural properties of deep eutectic solvents based on caprylic acid: From a perspective of molecular dynamics simulation

Results in Engineering
The increasing interest of the pharmaceutical industry in deep eutectic solvents (DESs) has heightened the demand for predicting their bulk properties and advancing the development of these eco-friendly solvents.
Samaneh Barani Pour, Mitra Dabbagh Hosseini pour, Jaber Jahanbin Sardroodi   +2 more
doaj   +1 more source

Promiscuous stimulation of HSP70 ATPase activity by parasite‐derived J‐domains

FEBS Open Bio, EarlyView.
The malaria parasite Plasmodium falciparum exports three highly homologous yet functionally divergent J‐domain proteins into human erythrocytes. Here, we show that J‐domains isolated from all three proteins effectively stimulate the ATPase activity of both endogenous host and exported parasite HSP70 chaperones.
Julian Barth, Moritz Koch, Le‐Han Rössner, Johanna Eichhorn, Denys Pogoryelov, Matthias P. Mayer, Jude M. Przyborski   +6 more
wiley   +1 more source