Heteroaromatic π Stacking Energy Landscapes. J. Chem. Information and Modeling, 54, 1371-1379 (2014).Huber RG, Margreiter MA, Fuchs JE, von Grafenstein S, Tautermann CS, Liedl KR, et al. Heteroaro- matic pi-stacking energy landscapes. J Chem Inf Model. 2014; 54(5):1371-9. doi: ...
I know that the strength of these intermolecular bonds is weaker than H-bonds. The second fastest growing face is the one with the strongest total interaction energy (by H-bonding). This face also grows with the ease of integration due to easy sterics. The slowest faces are due to low i...
We thank M. Davis at the National Institute of Allergy and Infectious Diseases for support in testing F84T against multiple viruses in vitro. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Off...
Accordingly, the theoretically estimated hole mobility (mu(+)) for 2 (2.32 cm(2) s(-1) V-1) compares favorably with that of pentacene (1.93-5.43 cm(2) s(-1) V-1), despite of the larger reorganization energy for hole transport in 2. The symmetric intrastack S center dot center ...
关键词: Cations Molecular structure Dimers Molecular energy levels Reprints Hydrogen bonds 年份: 2008 收藏 引用 批量引用 报错 分享 全部来源 求助全文 掌桥科研 相似文献 参考文献Ionophores and receptors using cation-pi interactions: collarenes Cation-pi interactions are important forces in molecular ...
The nature of the Pt-Pt bonds has been studied through energy decomposition and atoms-in-molecules analyses. The results indicate that the relatively strong (about 40 kcal mol(-1)) Pt-Pt metallic bond has similar covalent and ionic contributions. 展开 ...
stabilization energy vs. pi-pi stacking distance' which have got similarity with the 'Morse potential energy diagram for a diatomic molecule' and this affords to find out a minimum pi-pi stacking distance corresponding to the maximum stacking stabilization energy between the pair of imidazole units...
The second fastest growing face is the one with the strongest total interaction energy (by H-bonding). This face also grows with the ease of integration due to easy sterics. The slowest faces are due to low interaction energy but mostly the difficulty of integrating due to sterics. The slo...
Kinetic and calorimetric experiments on wild-type and mutant forms of APH(3′)-IIIa yielded further experimental evidence of the importance of electrostatics in the adenine binding region and suggested that the stacking interaction contributes ∼2 kcal/mol of binding energy. This type of information...
Energy contributions of the series of esters; Importance of electrostatic forces for conformational preferences; Importance of conformations of the chiral substance for the stereochemical outcome.MaddalunoJacques F.GreshNohadJournal of Organic Chemistry...