Kozuch, Jacek; Schneider, Samuel H.; Zheng, Chu; Ji, Zhe; Bradshaw, Richard T.; Boxer, Steven G. published an article in 2021. The article was titled 《Testing the Limitations of MD-Based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case》, and you may find the article in Journal of Physical Chemistry B.Quality Control of Ethyl propiolate The information in the text is summarized as follows:
Noncovalent interactions underlie nearly all mol. processes in the condensed phase from solvation to catalysis. Their quantification within a phys. consistent framework remains challenging. Exptl. vibrational Stark effect (VSE)-based solvatochromism can be combined with mol. dynamics (MD) simulations to quantify the electrostatic forces in solute-solvent interactions for small rigid mols. and, by extension, when these solutes bind in enzyme active sites. While generalizing this approach toward more complex (bio)mols., such as the conformationally flexible and charged penicillin G (PenG), we were surprised to observe inconsistencies in MD-based elec. fields. Combining synthesis, VSE spectroscopy, and computational methods, we provide an intimate view on the origins of these discrepancies. We observe that the elec. fields are correlated to conformation-dependent effects of the flexible PenG side chain, including both the local solvation structure and solute conformational sampling in MD. Addnl., we identified that MD-based elec. fields are consistently overestimated in three-point water models in the vicinity of charged groups; this cannot be entirely ameliorated using polarizable force fields (AMOEBA) or advanced water models. This work demonstrates the value of the VSE as a direct method for experiment-guided refinements of MD force fields and establishes a general reductionist approach to calibrating vibrational probes for complex (bio)mols.Ethyl propiolate(cas: 623-47-2Quality Control of Ethyl propiolate) was used in this study.
Ethyl propiolate(cas: 623-47-2) is a clear colorless to pale yellow liquid that is soluble in ethanol, ether and chloroform. It an important organic chemical raw material and pharmaceutical intermediate. Ethyl propargylate is obtained by oxidation of propargyl alcohol to propargylic acid followed by esterification.Quality Control of Ethyl propiolate
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