Consequently, we found that the reduced H‐bond energy originated from the depolarizations of both the H‐bond donor and acceptor groups, due to the repulsive interactions with the neighboring polar peptide groups in the α‐helix backbone. The classical force fields provide similar H‐bond ...
The binding of donor゛cceptor Stenhouse adducts (DASAs) bearing hydrogen‐bond recognition groups by Hamilton type receptors significantly influenced their photoswitching properties by altering thermal barriers to isomerization. The thermal barrier between the most stable linear isomer and the photo ...
The formation of the DES is attributed to the H-bonding interaction(s) present between the salt and the HB donor. Consequently, addition of a predominantly HB donor or a predominantly HB acceptor cosolvent to such DESs may result in intriguing features and properties. We present investigation of...
We present machine learning (ML) models for hydrogen bond acceptor (HBA) and hydrogen bond donor (HBD) strengths. Quantum chemical (QC) free energies in solution for 1:1 hydrogen-bonded complex formation to the reference molecules 4-fluorophenol and acetone serve as our target values. Our acc...
However, a significant amount of bonding stability can be achieved when there is formation of multiple hydrogen bonds between two such systems and elicits a response. Because of the presence of amino acid residues in receptors containing both the hydrogen bond donor and acceptor functionalities, ...
The suitability of the GMIPp energy functional as a fast, efficient method for estimating the hydrogen-bond donor and acceptor propensities of a wide variety of organic compounds is examined. Comparison of the GMIPp values is made with two experimental hydrogen-bond scales: i) the hydrogen-bond...
和电负性极强的原子比如氧、氮、氟相连的氢原子可以作为氢键供体,也就是分子中的N-H和O-H。电负性极强的原子比如氧、氮、氟自己是氢键受体。 氢键供体Hydrogen-bond donors被认为比氢键受体hydrogen-bond acceptors给药物设计者带来更多问题。类药物化合物的大部分极性来自于氢键受体,因为它们的数量通常超过了氢键供体...
New heteroscorpionate ligands with hydrogen bond donor and acceptor groups: synthesis, characterization and reactivity with divalent Co, Zn and Ni ions 来自 国家科技图书文献中心 喜欢 0 阅读量: 19 作者:Z Shirin,CJ Carrano 摘要: Three new N 2O heteroscorpionate ligands designated L6OH, L7OH ...
Hydrogen‐Bonding Donor/Acceptor Scales in β‐Sulfonamidopeptides 来自 Wiley 喜欢 0 阅读量: 18 作者:C Gennari,M Gude,D Potenza,U Piarulli 摘要: The conformational preferences of β-sulfonamidopeptides (for example 1) in chloroform solution were investigated by variable-...
(H2O)n,(n=1−5) together with the bond. The H2O molecules form two H-bonds (donor and acceptor). For n=1and2(Fig. 2a and b), only one lowest free-energy structure is obtained, while for n=3−5 (Fig. 2c–h), two isomers exhibit nearly equal free energies. Figure 2 Side...