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The molecular/topological results obtained from the MC algorithm are then introduced into a random-walk molecular simulator to calculate the solution properties of LDPE (i.e., the mean radius of gyration, Rg, and the branching factor, g) in terms of the chain length of the branched polyethylene.
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Moreover, when considering flexible ligand protein docking, it is essential to take into account the delay in the molecular simulator's response, as it may lead to an unstable bilateral control scheme.
Using both a stochastic molecular simulator and ordinary differential equation simulator, we showed that crosstalk between two latches operating in the same spatial localization disrupts the memory fidelity of both latches.
in silico experiments may be performed successfully using stochastic automata such as HSIM (Hyperstructure Simulator) to help answer fundamental questions in metabolism about the properties of molecular assemblies and to devise strategies to modify such assemblies for biotechnological ends.
Molecular dynamics simulations in monocrystalline and bicrystalline copper were carried out with LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) to reveal void growth mechanisms.
We assessed the TraumaVision simulator for construct validity: i.e. the ability of the simulator to objectively differentiate between subjects with varying levels of expertise.
The college should be instrumental in adapting simulators to education.
Hardware designers need detailed simulators to verify correctness and tune their design, but these simulators can be extremely slow.
Instead, special behavioral simulators are used, employing the same simplifying idea behind digital simulators to model entire circuits rather than individual transistors.
Therefore, this research focuses on using Molecular Mechanics Simulator based on frontier orbital theory to obtain the optimum loading of phenyl groups on the silica gel in order to reach the maximum adsorption capacity of HMF.
We present two multi-parametric applications to be used in production: Aires belonging to the high energy physics (HEP) Auger project and a protein conformation predictor using a molecular dynamic simulator.
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