Results 61 to 70 of about 602,983 (281)
MOLECULAR DYNAMICS SIMULATION OF COPOLYMERS
TASK Quarterly, 2001 A series of representative Molecular Dynamics simulations of model Lennard-Jones copolymer chains is presented. We report measurements of thermodynamic, structural and dynamic properties of our model copolymers.
MICHAŁ BANASZAK
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Damage production in atomic displacement cascades in beryllium
Nuclear Materials and Energy, 2016 The paper presents the results of a molecular dynamics simulation of cascade damage production in beryllium caused by self-ion recoils in the energy range of 0.5–3keV.
V.A. Borodin, P.V. Vladimirov
doaj +1 more source
, 2009 We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules ...
Delgado-Buscalioni, Rafael +2 more
core +1 more source
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
Molecular Dynamics Simulation of Sympathetic Crystallization of Molecular Ions
, 2003 It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap.
A. Fioretti +31 more
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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
, 2004 We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three regions: a classical
Barsky, Sandra +2 more
core +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 +6 more
wiley +1 more source
Molecular Dynamics Simulation of Biomolecular Systems
CHIMIA, 2001 The group for computer-aided chemistry at the ETH Zürich focuses its research on the development of methodology to simulate the behavior of biomolecular systems and the use of simulation techniques to analyze and understand biomolecular ...
Wilfred van Gunsteren +14 more
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