Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach

Area of Science:

• Computational Chemistry
• Molecular Modeling
• Biophysics

Background:

• Hydrogen bonds are crucial in chemical and biological systems.
• Quantifying hydrogen bond strength accurately remains a challenge.

Purpose of the Study:

• To introduce a new method, hydrogen bond strength based on interaction coordinates (HBSBIC), for quantifying hydrogen bond strengths.
• To validate the HBSBIC method across diverse chemical and biological systems.

Main Methods:

• Developed a method based on a fictitious three-atom fragment (DHA) representing the hydrogen bond.
• Utilized the "interaction coordinate (IC)" derived from internal compliance matrix elements to measure the response of the DH covalent bond to HA bond perturbation.
• Applied the HBSBIC index to inter- and intramolecular hydrogen bonds in various systems.

Main Results:

• The HBSBIC index provides a reliable measure of hydrogen bond strength.
• Satisfactory results were obtained for a variety of chemical and biological systems.
• The method effectively quantifies both inter- and intramolecular hydrogen bond strengths.

Conclusions:

• The HBSBIC approach offers a promising new way to quantify hydrogen bond strengths.
• This method, focusing on small fragments, can be applied to large biomolecules.
• The interaction coordinate method opens new avenues for studying hydrogen bonding in complex systems.