Ikejo, Makoto published the artcileImprovement of the Force Field for β-d-Glucose with Machine Learning, Synthetic Route of 1589-47-5, the publication is Molecules (2021), 26(21), 6691, database is CAplus and MEDLINE.
While the construction of a dependable force field for performing classical mol. dynamics (MD) simulation is crucial for elucidating the structure and function of biomol. systems, the attempts to do this for glycans are relatively sparse compared to those for proteins and nucleic acids. Currently, the use of GLYCAM06 force field is the most popular, but there have been a number of concerns about its accuracy in the systematic description of structural changes. In the present work, we focus on the improvement of the GLYCAM06 force field for β-d-glucose, a simple and the most abundant monosaccharide mol., with the aid of machine learning techniques implemented with the TensorFlow library. Following the pre-sampling over a wide range of configuration space generated by MD simulation, the at. charge and dihedral angle parameters in the GLYCAM06 force field were re-optimized to accurately reproduce the relative energies of β-d-glucose obtained by the d. functional theory (DFT) calculations according to the structural changes. The validation for the newly proposed force-field parameters was then carried out by verifying that the relative energy errors compared to the DFT value were significantly reduced and that some inconsistencies with exptl. (e.g., NMR) results observed in the GLYCAM06 force field were resolved relevantly.
Molecules published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Synthetic Route of 1589-47-5.
Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem