Bent Hydrogen Bonds and Proton Transfers

A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation

1976 • 2,016 citations

Hydrogen bonding in globular proteins

1984 • 1,760 citations

Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinity

1977 • 949 citations

The catalytic mechanism of carbonic anhydrase: implications of a rate-limiting protolysis of water

1988 • 725 citations

Theoretical studies of proton transfers

1985 • 222 citations

Proton transfers in hydrogen-bonded systems. Cationic oligomers of water

1981 • 155 citations

Ab initio molecular orbital calculations on DNA base pair radical ions: effect of base pairing on proton-transfer energies, electron affinities, and ionization potentials

1992 • 153 citations

A New Look at Proton Transfer Dynamics Along the Hydrogen Bonds in Amides and Peptides

1994 • 129 citations

Theoretical studies of proton transfers. 1. The potential energy surfaces of the identity reactions of the first- and second-row non-metal hydrides with their conjugate bases

1993 • 124 citations

Hydration of carbon dioxide by carbonic anhydrase: internal protein transfer of zinc(2+)-bound bicarbonate

1987 • 85 citations

Hydrogen bonding and proton transfers of the amide group

1993 • 83 citations

Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3

1990 • 79 citations

Proton transfer dynamics and cluster ion fragmentation in phenol/ammonia clusters

1993 • 70 citations

Hydrogen bonding and proton transfers involving the carboxylate group

1989 • 67 citations

Acid-base chemistry in the gas phase. The c i s- and t r a n s-2-naphthol⋅NH3 complexes in their S and S1 states

1992 • 63 citations

Hydrogen bond dynamics in benzoic acid dimers as a function of hydrostatic pressure measured by nuclear magnetic resonance

1994 • 61 citations

Tunneling paths in intramolecular proton transfer

1991 • 59 citations

Modification of pK values caused by change in H-bond geometry.

1985 • 58 citations

Ab initio study of proton-transfer surfaces in zeolite models

1993 • 57 citations

A quantum mechanical study of the active site of aspartic proteinases

1993 • 56 citations

Role of internal thermodynamics in determining hydrogen tunneling in enzyme-catalyzed hydrogen transfer reactions

1992 • 51 citations

Ab initio study of methanol sorption and proton transfer on a zeolite acid site model

1994 • 51 citations

Time-resolved ultraviolet resonance Raman studies of protein structure: application to bacteriorhodopsin

1992 • 43 citations

Entropy barriers to proton transfer

1991 • 42 citations

Analysis of the principles governing proton-transfer reactions. Carboxyl group

1986 • 40 citations

Symmetric intramolecular proton transfers between oxygen atoms in anionic systems. An ab initio study

1990 • 37 citations

Interannular proton transfer in thermal arenium ions from the gas-phase alkylation of 1,2-diphenylethane

1993 • 35 citations

Comparison between proton transfers involving carbonyl and hydroxyl oxygens

1985 • 30 citations

Factors contributing to distortion energies of bent hydrogen bonds. Implications for proton-transfer potentials

1989 • 30 citations

Experimental and theoretical studies of the photoisomerization of malonaldehyde isolated in rare gas matrixes

1993 • 27 citations

Ion-molecule reactions involving hydronium, water(1+), hydroxyl(1+) at thermal energy

1988 • 26 citations

Analysis of the principles governing proton-transfer reactions. Comparison of the imine and amine groups

1985 • 19 citations

Gas-phase proton-transfer and substitution reactions: energy dependence and dissociation dynamics

1993 • 18 citations

Comparison between intramolecular proton transfers involving the carboxylate and alkoxide groups

1990 • 12 citations

Ab initio calculation of isotope effects in IR and NMR spectroscopy of H-bonded systems

1994 • 11 citations

Effect of the base sequence in DNA on double proton transfer in the guanine-cytosine and the adenine-thymine pairs

1988 • 10 citations

Modelling active site response towards changes in the protein-core of serine proteases. A CNDO/2—INDO SCRF study of subtilisin and thiosubtilisin

1985 • 8 citations

Factors contributing to distortion energies in bent hydrogen bonds. 2. Imine, carbonyl, carboxyl, and carboxylate groups

1990 • 8 citations

Role of carbon dioxide in proton activation by histidine decarboxylase (pyruvoyl)

1992 • 7 citations

An ab initio study of proton transfer in triose reductone

1991 • 4 citations