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We identify the protofilament arrangements with the lowest free energy using molecular dynamics to optimize tubulin conformations.
In all the cases we have studied, the lowest free energy state corresponds to the membrane partially wrapping the dendrimer.
The results suggest that the process on Zn2+ cation at paired Al site has the lowest free energy of activation.
In addition, the transport of FD4 was even 1.84-fold enhanced in the presence of 0.5% (m/v) nanoparticles with the lowest free thiol group content.
Among the analyzed compounds with the lowest free binding energy to the arginine kinase active site (<−6.96 kcal/mol), resveratrol was chosen for subsequent assays.
The free energies calculated using a continuum solvation model show that the lowest free energy conformations, while being energetically equal, are drastically different in conformations.
Generally, Aβ monomers with partially formed fibril-like interactions have the lowest free energies, but their backbone conformations may differ considerably from those in the fibril interior.
Selected reaction parameters were optimized, using Taguchi method for design of experiments, to yield the lowest free fatty acid content in the final product.
The pathway that forms cis-stereomer on the singlet potential energy surface has the lowest free energy of activation in the four pathways examined.
The profile identifies three major basins, and analysis of conformations belonging to each free energy basin shows that the one with the lowest free energy corresponds to a state where Na+ is bound in the Na2 site.
The tetrahedrally bonded amorphous structure is predicted tohave the lowest free energy at sufficiently high pressures and temperatures and therefore is expected to occur as the endpoint of rapidly quenched shock compression processes of carbon structures.
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