Results 31 to 40 of about 32,414 (264)
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 +4 more
wiley +1 more source
New insight into the stability of CaCO3 surfaces and nanoparticles via molecular simulation [PDF]
, 2014 Using updated and improved atomistic models for the polymorphs of calcium carbonate and their constituent ions in solution, we revisit the question of surface energetics and nanoparticle stability.
Quigley, David +2 more
core +1 more source
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 +3 more
wiley +1 more source
NEGF simulations of a junctionless Si gate-all-around nanowire transistor with discrete dopants [PDF]
, 2012 We have carried out 3D Non-Equilibrium Green Function simulations of ajunctionlessgate-all-around n-type silicon nanowiretransistor of 4.2 × 4.2 nm2 cross-section. We model the dopants in a fully atomistic way.
Brown, A. +10 more
core +1 more source
FEBS Open Bio, EarlyView.Amino acids sequence of two different proteins with the same sequence (chameleon sequence—black boxes) represent in 3D structure of the proteins different secondary structures: HHHH—helical and BBB—Beta‐structural. The chains folded in water environment adopt different III‐order structures in which the chameleon fragments appear to adopt similar status
Irena Roterman +4 more
wiley +1 more source
Fluid simulations with atomistic resolution : a hybrid multiscale method with field-wise coupling [PDF]
, 2013 We present a new hybrid method for simulating dense fluid systems that exhibit multiscale behaviour, in particular, systems in which a Navier–Stokes model may not be valid in parts of the computational domain.
Reese, Jason M. +2 more
core +1 more source
FEBS Open Bio, EarlyView.ERα splice variant ERα∆7 lacks the C‐terminus, and its expression may change phenotypes of breast cancers. Our results showed that ERα∆7 is found in the luminal A subtype, and elevated ERα∆7 levels are linked to improved cell survival with lower proliferation and migration.
Long Wai Tsui +10 more
wiley +1 more source
FEBS Open Bio, EarlyView.Evolutionary analysis across 32 placental mammals identified positive selection at residues H148 and W149 in the immune receptor FcγR1. Ancestral reconstruction combined with molecular dynamics simulations reveals how these mutations may influence receptor structure and dynamics, providing insight into the evolution of antibody recognition and immune ...
David A. Young +7 more
wiley +1 more source
Effect of oxide interface roughness on the threshold voltage fluctuations in decanano MOSFETs with ultrathin gate oxides [PDF]
, 2000 In this paper we use the density gradient (DG) simulation approach to study, in 3D, the effect of local oxide thickness fluctuations on the threshold voltage of decanano MOSFETs on a statistical scale.
Kalna, K., Asenov, A.
core +1 more source
Abstract Efficient solid fuel combustion models use semi-global mechanisms with effective parameters, traditionally derived from a small set of reference fuels and conditions. This limits their transferability. Atomistic simulations can compute thermodynamic properties such as reaction enthalpies and adsorption energies.
Bastian Schnieder +4 more
openaire +1 more source