Key Role of Active-Site Water Molecules in Bacteriorhodopsin Proton-Transfer Reactions

2008 ◽  
Vol 112 (47) ◽  
pp. 14729-14741 ◽  
Author(s):  
Ana-Nicoleta Bondar ◽  
Jerome Baudry ◽  
Sándor Suhai ◽  
Stefan Fischer ◽  
Jeremy C. Smith
Keyword(s):  
Proton Transfer ◽  
Active Site ◽  
Transfer Reactions ◽  
Water Molecules ◽  
Proton Transfer Reactions ◽  
Site Water

Dynamics of excited-state intramolecular proton transfer reactions in piroxicam. Role of triplet states

1994 ◽  
Vol 226 (3-4) ◽  
pp. 275-280 ◽  
Author(s):  
Dae Won Cho ◽  
Yong Hee Kim ◽  
Minjoong Yoon ◽  
Sae Chae Jeoung ◽  
Dongho Kim
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Transfer Reactions ◽  
Triplet States ◽  
Proton Transfer Reactions

Active Site General Catalysts Are Not Necessary for Some Proton Transfer Reactions of Thymidylate Synthase†

Biochemistry ◽  
1997 ◽  
Vol 36 (7) ◽  
pp. 1869-1873 ◽  
Author(s):  
Weidong Huang ◽  
Daniel V. Santi
Keyword(s):  
Proton Transfer ◽  
Thymidylate Synthase ◽  
Active Site ◽  
Transfer Reactions ◽  
Proton Transfer Reactions

scholarly journals Structure, dynamics and reactions of protein hydration water

2004 ◽  
Vol 359 (1448) ◽  
pp. 1181-1190 ◽  
Author(s):  
Jeremy C. Smith ◽  
Franci Merzel ◽  
Ana-Nicoleta Bondar ◽  
Alexander Tournier ◽  
Stefan Fischer
Keyword(s):  
Water Molecule ◽  
Transfer Reactions ◽  
Protein Hydration ◽  
Water Molecules ◽  
Hydration Water ◽  
Protein Motions ◽  
Wide Range ◽  
Recent Computer ◽  
Proton Transfer Reactions

The apparent simplicity of the water molecule belies the wide range of fascinating protein phenomena in which it participates. We review recent computer simulation work on buried, internal water molecules, discussing the thermodynamics of water molecule binding and the participation of water in proton transfer reactions. Surface water molecules are also considered, with emphasis on the modification of average solvent structure on a protein surface, the role of water in the protein dynamical ‘glass’ transition and a simplified description of the protein motions thereby activated.

Ruthenium hydride complexes with a heteroscorpionate ligand derived from methane: 2-phenoxy-bis(pyrazol-1-yl)methane. The hemilabile role of the ligand in substitution and proton transfer reactions

Polyhedron ◽  
2004 ◽  
Vol 23 (2-3) ◽  
pp. 361-371 ◽  
Author(s):  
Agustı́n Caballero ◽  
M. Carmen Carrión ◽  
Gustavo Espino ◽  
Félix A. Jalón ◽  
Blanca R. Manzano
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Ruthenium Hydride ◽  
Hydride Complexes ◽  
Proton Transfer Reactions

Supramolecular association in proton-transfer adducts containing benzamidinium cations. III. Three molecular salts of 3-methoxy-, 4-methoxy- and 3,4,5-trimethoxybenzoates with benzamidine

2014 ◽  
Vol 70 (2) ◽  
pp. 225-229 ◽  
Author(s):  
Gustavo Portalone
Keyword(s):  
Proton Transfer ◽  
Salt Bridge ◽  
Transfer Reactions ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Carboxylate Groups ◽  
Molecular Salts ◽  
Proton Transfer Reactions ◽  
Molecular Components ◽  
Molecular Salt

Three molecular salts, benzamidinium 3-methoxybenzoate, C7H9N2+·C8H7O3−, (I), benzamidinium 4-methoxybenzoate, C7H9N2+·C8H7O3−, (II), and benzamidinium 3,4,5-trimethoxybenzoate monohydrate, C7H9N2+·C10H11O5−·H2O, (III), were formed from the proton-transfer reactions of 3-methoxy, 4-methoxy- and 3,4,5-trimethoxybenzoic acids with benzamidine (benzenecarboximidamide, benzam). Monoclinic salts (I) and (II) have a 1:1 ratio of cation to anion. In monoclinic salt (III), two cation–anion pairs and two water molecules constitute the asymmetric unit. In all three molecular salts, the amidinium fragments and the carboxylate groups are completely delocalized, and the delocalization favours the aggregation of the molecular components into nonplanar dimers with anR22(8) graph-set motif by N+—H...O−(±) charge-assisted hydrogen bonding (CAHB). Of the three molecular salts, (I) and (II) show similar conformations of the anionic components and exhibit bidimensional isostructurality, which consists of alternatingR22(8) andR46(16) rings resulting in a corrugated sheet propagated parallel to the crystallographicabplane. In molecular salt (III), theR22(8) synthon is retained but the supramolecular structure is different, due to the presence of three bulky methoxy substituents and a water molecule. The structures reported here further demonstrate the robustness ofR22(8) hydrogen-bonded synthons having the benzamidinium cation as a building block, whereas N+—H...O−hydrogen bonds external to the salt bridge contribute to the overall structure organization.

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