𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Directional hydrogen bonding in the MM3 force field: II

✍ Scribed by Lii, Jenn-Huei; Allinger, Norman L.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
237 KB
Volume
19
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Extensive calculations on hydrogen bonded systems were carried out using the improved MM3 directional hydrogen bond potential. The resulting total function was reoptimized. Comparisons of the hydrogen bonding potential Ž UU . Ž . function from ab initio calculations MP2r6-31G ; the original MM3 89 ; and Ž . the reoptimized MM3 force field MM3 96 , for a variety of C, N, O, and Cl systems including the formamide dimer and formamide᎐water complex, are described herein. Hydrogen bonding is shown to be a far more complicated and ubiquitous phenomenon than is generally recognized.

📜 SIMILAR VOLUMES

United-residue force field for off-latti
United-residue force field for off-lattice protein-structure simulations: III. Origin of backbone hydrogen-bonding cooperativity in united-residue potentials
✍ Liwo, A.; Ka?mierkiewicz, R.; Czaplewski, C.; Groth, M.; O?dziej, S.; Wawak, R. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 549 KB

Based on the dipole model of peptide groups developed in our w Ž .x earlier work Liwo et al., Prot. Sci., 2, 1697 1993 , a cumulant expansion of the average free energy of the system of freely rotating peptide-group dipoles tethered to a fixed ␣-carbon trace is derived. A graphical approach is prese

Magnetic nonequivalence in NMR spectrosc
Magnetic nonequivalence in NMR spectroscopy—II. The role of hydrogen bonding in 2,2,4-trimethylpentane-1,3-diol and its monoisobutyrates
✍ Richard M. Fantazier 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 492 KB

## Abstract The methylene protons in 2,2,4‐trimethylpentane‐1,3‐diol (**1**), its __1__‐isobutyrate (**2**) and __3__‐isobutyrate (**3**) monoesters, are magnetically nonequivalent with respect to chemical shift. Under the same experimental conditions, the chemical shift differences are 14·4 Hz, 46

Hydrogen bonding in diols and binary dio
Hydrogen bonding in diols and binary diol–water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding
✍ Roger A. Klein 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB 👁 1 views

## Abstract Although the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585–599; J Am Chem Soc 2002, 124, 13

Chain conformation in polyretropeptides.
Chain conformation in polyretropeptides. II. Quantum mechanical and empirical force field calculations on 2,5,9,11-Tetraoxo-3,6,8,12-tetraza-tridecane, a model compound for the terpolymer of glycine and its retropeptides
✍ Carlos Alemán; Jordi Puiggalí 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 885 KB

A conformational study of the terpolymer of glycine and its retropeptides monomethylendiamine (gGly) and malonyl (mGly) with sequence: (-Gly-gGly-mGly-), is presented. First, we investigated the conformational preferences of the model molecule 2,5,9,11-tetraoxo-3,6,8,12-tetraza-tridecane using quant