In computer models of PLG and related derivatives, approximately 70% of molecular mechanics force fields outperformed the best semiempirical and SCC-DFTB implementations.
In plain wordsIn computer models of PLG and derivatives, most tested molecular mechanics force fields exceeded the best semiempirical and SCC-DFTB implementations.
- Peptide
- MIF-1 (Pro-Leu-Gly-NH2)
- Outcome
- IncreaseMolecular mechanics accuracy
- Study
n: not reported in source
PLG and peptidomimetic derivative computational models- Comparator
- best semiempirical and SCC-DFTB implementations
- Outcome group
- Analytical methods and detection · Pharmacology
Measurements
- Molecular mechanics force fields outperforming comparator
- ≈ 70%
- PLG and derivative models versus best semiempirical and SCC-DFTB implementations
Source sentences
Here, we found that ∼70% of the MM force fields tested superior to the best semiempirical and SCC-DFTB codings.
1 context sentence(design, population, supporting numbers)
Based on that initial analysis, we obtained new M05-2X benchmark geometric parameters for PLG and a library of eleven peptidomimetic derivatives, which we in turn used to examine the accuracy of thirty-four popular molecular mechanics (MM) force fields, four NDDO approaches, and SCC-DFTB for the ful…
In this study, MIF-1 (Pro-Leu-Gly-NH2) was a lab tool or a carrier, part of a mix, or the subject of a lab method. This result is not evidence about taking MIF-1 (Pro-Leu-Gly-NH2).