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When predicting molecular properties using Bioclise DS, the molecular signatures for the query structure are calculated.
The resulting SMILES codes were used to calculate a series of required molecular properties using the ChemAxon cxcalc command line tools.
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Furthermore, one can control molecular conformation and related properties using external stimuli such as light and electro-magnetic fields.
This study emphasizes how much the design of virtual samples is crucial when modeling nano-objects mechanical properties using molecular dynamics simulations and provides new insights onto potential incipient plasticity features at the nanoscale.
Samples from the model gut and heated alginate were assessed for molecular size and inhibition properties using viscosity, gel filtration and a lipase turbidity assay.
Robertus, J., Browne, W. R. & Feringa, B. L. Dynamic control over cell adhesive properties using molecular-based surface engineering strategies.
Moreover experiments comparing not only effects of polymer covalent structure but also evaluating the effect of molecular weight distribution on the optical properties using the SEC apparatus equipped by Diode Array Detector (SEC-DAD) and Fluorescence (FLD) detectors were performed.
Six commonly used molecular properties are directly used in the molecular property group for representing the molecule, including molar refractivity, LogP based on Crippen method and its square, topological polarity surface area, unsaturation index, and hydrophilic index.
It offers functionality to perform many common cheminformatics tasks suchas combining datasets, filtering by molecular properties, and visualization using abuilt‐in 2D engine.
However, some properties used to identify molecular complexes have revealed the instability of several machine learning strategies.
However, the efficiency of those reactions is largely dependent on the molecular properties of currently used reverse transcriptases (RTs).
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