Related Experiment Video
Updated: Jun 19, 2026

Computational Prediction of Amino Acid Preferences of Potentially Multispecific Peptide-Binding Domains Involved in Protein-Protein Interactions
Published on: January 26, 2024
Rapid prediction of the hydrogen bond cooperativity in N-methylacetamide chains
Xiao-Nan Jiang1, Chang-Sheng Wang
1School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, People's Republic of China.
Abstract:
A method is proposed to rapidly predict the hydrogen bond cooperativity in N-methylacetamide chains. The parameters needed are obtained from the fittings to the hydrogen bonding energies in the formamide chains containing 2 to 8 monomeric units. The scheme is then used to calculate the individual hydrogen bonding energies in N-methylacetamide chains containing 2 to 7 monomeric units. The cooperativity predicted is in good agreement with those obtained from MP2/6-31+G** calculations by including the BSSE correction. Our scheme is further employed to predict the individual hydrogen bonding energies in larger N-methylacetamide chains containing up to 200 monomeric N-methylacetamide units, to which the MP2 method cannot be applied. Based on our scheme, a cooperative effect of over 170% of the dimer hydrogen bonding energy in long N-methylacetamide chains is predicted. The method is also applied to heterogeneous chains containing formamide, acetamide, N-methylformamide, and N-methylacetamide. The individual hydrogen bonding energies in these heterogeneous chains are also in good agreement with those obtained from MP2 calculations with the BSSE correction, further demonstrating that our method is reasonable.
More Related Videos
Related Concept Videos
Hydrogen Bonds
Hydrogen Bonds
Structures of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the unhybridized p...
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
Noncovalent Attractions in Biomolecules
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

