Happy to share two new preprints from before the new year with very different flavors. First, from the Boxer lab at Stanford, we used electric fields and H-bond geometries from nitrile vibrational probes to benchmarking the multipolar, polarizable AMOEBA force field. chemrxiv.org/engage/chemr...
chemrxiv.org
A Comprehensive Test of the AMOEBA Force Field Using Spectroscopy, Structures, and Simulations of Nitrile Protein Environments
Local noncovalent interactions including hydrogen bonds (H-bonds) generate electric fields that are essential for biological assembly and function. We recently demonstrated that a nitrile’s (–C≡N...