Xu, Peng; Sattasathuchana, Tosaporn; Guidez, Emilie; Webb, Simon P.; Montgomery, Kilinoelani; Yasini, Hussna; Pedreira, Iara F. M.; Gordon, Mark S. published an article in 2021. The article was titled 《Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm》, and you may find the article in Journal of Chemical Physics.SDS of cas: 4048-33-3 The information in the text is summarized as follows:
A new method called QM-VM2 is presented that efficiently combines statistical mechanics with quantum mech. (QM) energy potentials in order to calculate noncovalent binding free energies of host-guest systems. QM-VM2 efficiently couples the use of semi-empirical QM (SEQM) energies and geometry optimizations with an underlying mol. mechanics (MM) based conformational search, to find low SEQM energy min., and allows for processing of these min. at higher levels of ab initio QM theory. A progressive geometry optimization scheme is introduced as a means to increase conformational sampling efficiency. The newly implemented QM-VM2 is used to compute the binding free energies of the host mol. cucurbit[7]uril and a set of 15 guest mols. The results are presented along with comparisons to exptl. determined binding affinities. For the full set of 15 host-guest complexes, which have a range of formal charges from +1 to +3, SEQM-VM2 based binding free energies show poor correlation with experiment, whereas for the ten +1 complexes only, a significant correlation (R2 = 0.8) is achieved. SEQM-VM2 generation of conformers followed by single-point ab initio QM calculations at the dispersion corrected RHF-D3(BJ) and TPSS-D3(BJ) levels of theory, as post-processing corrections, yields a reasonable correlation with experiment for the full set of host-guest complexes (R2 = 0.6 and R2 = 0.7, resp.) and an excellent correlation for the +1 formal charge set (R2 = 1.0 and R2 = 0.9, resp.), as long as a sufficiently large basis set (triple-zeta quality) is employed. The importance of the inclusion of configurational entropy, even at the MM level, for the achievement of good correlation with experiment was demonstrated by comparing the calculated ΔE values with experiment and finding a considerably poorer correlation with experiment than for the calculated free energy ΔE – TΔS. For the complete set of host-guest systems with the range of formal charges, it was observed that the deviation of the predicted binding free energy from experiment correlates somewhat with the net charge of the systems. This observation leads to a simple empirical interpolation scheme to improve the linear regression of the full set. (c) 2021 American Institute of Physics. The results came from multiple reactions, including the reaction of 6-Aminohexan-1-ol(cas: 4048-33-3SDS of cas: 4048-33-3)
6-Aminohexan-1-ol(cas: 4048-33-3) may be used along with glutaric acid to generate poly(ester amide)s with excellent film- and fiber forming properties. It can undergo cyclization over copper supported on γ-alumina and magnesia to form hexahydro-1H-azepine.SDS of cas: 4048-33-3
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