True prediction of H-bonding interactions: a knowledge-based model of hydrogen-bonding propensity in organic crystals

Knowledge-based model of hydrogen-bonding propensity in organic crystals.

A new method is presented to predict which donors and acceptors form hydrogen bonds in a crystal structure, based on the statistical analysis of hydrogen bonds in the Cambridge Structural Database (CSD). The method is named the logit hydrogen-bonding propensity (LHP) model. The approach has a potential application in identifying both likely and unusual hydrogen bonding, which can help to ration...

Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

Hydrogen bonding

molecules to evolve in the test tube. With the discovery of catalytic RNA, and advances in nucleic acid amplification techniques such as the polymerase chain reaction, it became possible to construct laboratory systems that allow the Darwinian evolution of functional RNA (and later DNA) molecules. This is not evolution based on natural selection, but rather directed evolution based on selection...

Hydrogen Bonding in Water

Hydrogen bonding occurs when an atom of hydrogen is attracted by rather strong forces to two atoms instead of only one, so that it may be considered to be acting as a bond between them [99]. Typically hydrogen bonding occurs where the partially positively charged hydrogen atom lies between partially negatively charged oxygen and/or nitrogen atoms, but is also found elsewhere, such as between fl...

Tunneling readout of hydrogen-bonding based recognition

Hydrogen bonding has a ubiquitous role in electron transport and in molecular recognition, with DNA base pairing being the best-known example. Scanning tunnelling microscope images and measurements of the decay of tunnel current as a molecular junction is pulled apart by the scanning tunnelling microscope tip are sensitive to hydrogen-bonded interactions. Here, we show that these tunnel-decay s...