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 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...
Molecular structure, spectroscopic studies and first-order molecular hyperpolarizabilities of p-amino acetanilide The influence of the decrease of N–H and CO bond orders and increase of C–N bond orders due to donor–acceptor interaction has been identified in ... JP Abraham,D Sajan,IH Joe,....
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-...
The main component of the hydrogen bond is an electrostatic interaction between the dipole of the donor atom with partial negative charge, with the other electronegative atom, the acceptor, bonded to hydrogen atom with partial positive charge. Due to its small size and partial positive charge when...
The CS group can act as both the electron donor and acceptor, thus two minima complexes were found for each molecular pairs. The interaction energy of hydrogen bond in the F, Cl, or Br substituted complexes is less negative than that in the corresponding H2CS one, while the interaction ...
.Figure 1depicts the bond between the Cα-H of Gly83 and the carbonyl acceptor of Val80. Note that the acceptor is also involved in a canonical H-bond with the backbone amide donor hydrogen Val84. Hence, Val80’s carbonyl group participates in an over-coordinated H-bonding interaction....