Water binding energies of [Pb(amino acid-H)H2O]+ complexes determined by blackbody infrared radiative dissociation

2012 ◽  
Vol 14 (43) ◽  
pp. 15118 ◽  
Author(s):  
Michael B. Burt ◽  
Sarah G. A. Decker ◽  
Travis D. Fridgen
Keyword(s):  
Amino Acid ◽  
Binding Energies ◽  
Water Binding ◽  
Blackbody Infrared Radiative Dissociation ◽  
Radiative Dissociation

Blackbody Infrared Radiative Dissociation of Partially Solvated Mixed Ligand Ru(II) Complex Ions†

2004 ◽  
Vol 108 (45) ◽  
pp. 9892-9900 ◽  
Author(s):  
Stanley M. Stevens, ◽  
Robert C. Dunbar ◽  
William D. Price ◽  
Marcelo Sena ◽  
Clifford H. Watson ◽  
...  
Keyword(s):  
Mixed Ligand ◽  
Complex Ions ◽  
Blackbody Infrared Radiative Dissociation ◽  
Radiative Dissociation

CAN SEMIEMPIRICAL QUANTUM MODELS CALCULATE THE BINDING ENERGY OF HYDROGEN BONDING FOR BIOLOGICAL SYSTEMS?

2009 ◽  
Vol 08 (04) ◽  
pp. 691-711 ◽  
Author(s):  
FENG FENG ◽  
HUAN WANG ◽  
WEI-HAI FANG ◽  
JIAN-GUO YU
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Amino Acid Residue ◽  
Density Functional ◽  
Biological Systems ◽  
Binding Energies ◽  
Semiempirical Model ◽  
Hydrogen Bonded Systems ◽  
High Level ◽  
Hydrogen Bonded

A modified semiempirical model named RM1BH, which is based on RM1 parameterizations, is proposed to simulate varied biological hydrogen-bonded systems. The RM1BH is formulated by adding Gaussian functions to the core–core repulsion items in original RM1 formula to reproduce the binding energies of hydrogen bonding of experimental and high-level computational results. In the parameterizations of our new model, 35 base-pair dimers, 18 amino acid residue dimers, 14 dimers between a base and an amino acid residue, and 20 other multimers were included. The results performed with RM1BH were compared with experimental values and the benchmark density-functional (B3LYP/6-31G**/BSSE) and Möller–Plesset perturbation (MP2/6-31G**/BSSE) calculations on various biological hydrogen-bonded systems. It was demonstrated that RM1BH model outperforms the PM3 and RM1 models in the calculations of the binding energies of biological hydrogen-bonded systems by very close agreement with the values of both high-level calculations and experiments. These results provide insight into the ideas, methods, and views of semiempirical modifications to investigate the weak interactions of biological systems.

scholarly journals Effects of Charge State on Fragmentation Pathways, Dynamics, and Activation Energies of Ubiquitin Ions Measured by Blackbody Infrared Radiative Dissociation

1997 ◽  
Vol 69 (6) ◽  
pp. 1119-1126 ◽  
Author(s):  
Rebecca A. Jockusch ◽  
Paul D. Schnier ◽  
William D. Price ◽  
Eric. F. Strittmatter ◽  
Plamen A. Demirev ◽  
...  
Keyword(s):  
Charge State ◽  
Activation Energies ◽  
Blackbody Infrared Radiative Dissociation ◽  
Fragmentation Pathways ◽  
Radiative Dissociation

scholarly journals Principles of Inter-Amino-Acid Recognition Revealed by Binding Energies between Homogeneous Oligopeptides

2019 ◽  
Vol 5 (1) ◽  
pp. 97-108 ◽  
Author(s):  
Huiwen Du ◽  
Xiaoyu Hu ◽  
Hongyang Duan ◽  
Lanlan Yu ◽  
Fuyang Qu ◽  
...  
Keyword(s):  
Amino Acid ◽  
Binding Energies ◽  
Amino Acid Recognition
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