Results 281 to 290 of about 136,042 (297)

Are There Really Low-Barrier Hydrogen Bonds in Proteins? The Case of Photoactive Yellow Protein

Journal of the American Chemical Society, 2014
For a long time, low-barrier hydrogen bonds (LBHBs) have been proposed to exist in many enzymes and to play an important role in their catalytic function, but the proof of their existence has been elusive. The transient formation of an LBHB in a protein system has been detected for the first time using neutron diffraction techniques on a photoactive ...
José M. Lluch, Ricard Gelabert, Marc Nadal-Ferret, Miquel Moreno   +3 more
openaire   +3 more sources

Nuclear quantum effects on protonated lysine with an asymmetric low barrier hydrogen bond: an ab initio path integral molecular dynamics study

, 2013
The nuclear quantum effect on the short and asymmetric hydrogen bond of protonated lysine (LysH+) at room temperature is explored by ab initio path integral molecular dynamics (PIMD) simulation.
Yudai Ogata, Masashi Daido, Y. Kawashima, M. Tachikawa   +3 more
semanticscholar   +1 more source

Spectral Signatures of Proton-Transfer Dynamics at the Cusp of Low-Barrier Hydrogen Bonding

The Journal of Physical Chemistry Letters, 2018
Despite their importance in diverse chemical and biochemical processes, low-barrier hydrogen bonds remain elusive targets to classify and interpret spectroscopically. Here the correlated nature of hydrogen bonding and proton transfer in the low-barrier regime has been probed for the ground and excited electronic states of 6-hydroxy-2-formylfulvene by ...
Zachary N. Vealey, Lidor Foguel, Patrick H. Vaccaro   +2 more
openaire   +3 more sources

Dimerization and solvent‐assisted proton dislocation in the low‐barrier hydrogen bond of a Mannich base: a low‐temperature NMR study

, 2001
Using low‐temperature UV, 1H and 15N NMR spectroscopy, we studied the easily polarizable O—H··· N↔Oδ−···H··· Nδ+↔O−··· H—N+ hydrogen bond of the labeled Mannich base[15N] 2‐(N,N‐diethylaminomethyl)‐3,4,6‐trichlorophenol (Cl3MB) dissolved in ...
M. Rospenk, L. Sobczyk, Parwin Schah-Mohammedi, H. Limbach, N. Golubev, S. Melikova   +5 more
semanticscholar   +1 more source

Low-Barrier Hydrogen Bond in the Catalytic Triad of Serine Enzymes

1998
Acetylcholinesterase (AChE) and chymotrypsin are serine enzymes whose catalytic mechanism involves a nucleophilic attack (serine) and a general acid-base moiety (histidine). The incipient imidiazolium which is formed as a result of the nucleophilic attack by serine is stabilized by the negatively charged carboxylate (Glu or Asp).
Nathan A. Baker, Daniel M. Quinn, Rohit Medhekar, K. M. Sando, William R. Kearney   +4 more
openaire   +2 more sources

Characterization of the Short Strong Hydrogen Bond in Benzoylacetone by ab Initio Calculations and Accurate Diffraction Experiments. Implications for the Electronic Nature of Low-Barrier Hydrogen Bonds in Enzymatic Reactions

, 1998
The intramolecular hydrogen bond in benzoylacetone has been studied with high-level ab initio Hartree−Fock and density functional theory methods. The results are compared to the experimental structure as obtained from low-temperature neutron and X-ray ...
B. Schiøtt, B. Iversen, G. Madsen, T. C. Bruice   +3 more
semanticscholar   +1 more source

Amidothiourea as a potential receptor for organic bases by resonance assisted low barrier hydrogen bond formation: Structure and Hirshfeld surface analysis

, 2012
The complexes (1–3) of an amidothiourea receptor L with three different types of organic bases have been synthesized, and their crystal structures were solved using single crystal X-ray diffraction data.
A. Basu, G. Das
semanticscholar   +1 more source

Low barrier hydrogen bond in protonated proton sponge. X-ray diffraction, infrared, and theoretical ab initio and density functional theory studies

, 2003
A new proton sponge, 2,7-dibromo-1,8-bis(dimethylamino)naphthalene (Br2DMAN), and its protonated (HBr) or deuterated (DBr) forms were studied by using x-ray diffraction and infrared spectroscopy, as well as ab initio and density functional theory ...
A. Bieńko, Z. Latajka, W. Sawka-Dobrowolska, L. Sobczyk, V. Ozeryanskii, A. Pozharskii, E. Grech, J. Nowicka-Scheibe   +7 more
semanticscholar   +1 more source

low‐barrier hydrogen bond

Catalysis from A to Z, 2020

semanticscholar   +1 more source

Can low-barrier hydrogen bond exist in systems with second row elements? An ab initio path integral molecular dynamics study for deprotonated hydrogen sulfide dimer

Theoretical Chemistry accounts, 2016
Yudai Ogata, T. Kawatsu, M. Tachikawa
semanticscholar   +1 more source