Berg_2016_Chemistry_22_2672

Reference

Title : The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes - Berg_2016_Chemistry_22_2672
Author(s) : Berg L , Mishra BK , Andersson CD , Ekstrom F , Linusson A
Ref : Chemistry , 22 :2672 , 2016
Abstract : Molecular recognition events in biological systems are driven by non-covalent interactions between interacting species. Here, we have studied hydrogen bonds of the CHY type involving electron-deficient CH donors using dispersion-corrected density functional theory (DFT) calculations applied to acetylcholinesterase-ligand complexes. The strengths of CHY interactions activated by a proximal cation were considerably strong; comparable to or greater than those of classical hydrogen bonds. Significant differences in the energetic components compared to classical hydrogen bonds and non-activated CHY interactions were observed. Comparison between DFT and molecular mechanics calculations showed that common force fields could not reproduce the interaction energy values of the studied hydrogen bonds. The presented results highlight the importance of considering CHY interactions when analysing protein-ligand complexes, call for a review of current force fields, and opens up possibilities for the development of improved design tools for drug discovery.
ESTHER : Berg_2016_Chemistry_22_2672
PubMedSearch : Berg_2016_Chemistry_22_2672
PubMedID: 26751405
Gene_locus related to this paper: mouse-ACHE

Related information

Gene_locus related to this paper: mouse-ACHE

Citations formats

Berg L, Mishra BK, Andersson CD, Ekstrom F, Linusson A (2016)
The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes
Chemistry 22 :2672

Berg L, Mishra BK, Andersson CD, Ekstrom F, Linusson A (2016)
Chemistry 22 :2672