From these data, the Russian team developed a method to estimate the H-bond acceptor and donor strengths of various chemical moieties. Both the thermodynamic database and the method are available as software called HYBOT (HYdrogen BOnd Thermodynamics)....
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...
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,并且在单个基础上溶解度更大。讨论了这种极性不平衡对优化渗透性和水溶性的影响。在优化配体对目标的识别方面应该考虑的一个因素是,氢键供体的存在...
Analysis shows that proton donor is more important than proton acceptor in determining hydrogen bond formation and strength, and a clear explanation is given for this. Within one system, hydrogen bond strength, ΔH, can be calculated by ΔH = kx - α, where k and α are constants and x ...
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 acet
Another important point is related to specific water-water and water-protein wall donor/acceptor H-bonding interactions able to stabilize confined clusters of water that might be responsible for the selectivity of the translocation. Charged moieties could play also a role in the rejection of ions ...
网络氢键给体 网络释义 1. 氢键给体 ...形成氢键的 H-A的氢原子必须带有一些酸性, 作为氢键给体(hydrogen-bond donor), 酸性氢原子可以与硷性跟能提供电 … tw.knowledge.yahoo.com|基于7个网页
hydrogen bondacceptorwhereas the hydrogen attached to a more electronegative atom serves as the hydrogen bonddonor. The proton acceptor is the electronegative atom that is not covalently bound to the hydrogen. The proton donor is the atom covalently bound to the hydrogen. The proton donor is a...
Hydrogen Bond Donor Count:3 Hydrogen Bond Acceptor Count:6 Topological Polar Surface Area:85.4 Heavy Atom Count::9 Defined Atom Stereocenter Count:0 Undefined Atom Stereocenter Count:0 Defined Bond Stereocenter Count:0 Undefined Bond Stereocenter Count:0 Isotope Atom Count:0 Covalently-Bonded Unit...
Liquid water, a system intensively studied in the search for a rationale for its unique properties and many unsolved anomalies1, has been long unanimously believed to have a dominating structure with a symmetric "ice-like" tetrahedral coordination assured by the two-donor and two-acceptor bonding ...