Unraveling the importance of protein-protein interaction: Application of a computational alanine-scanning mutagenesis to the study of the IgG1 streptococcal protein G (C2 fragment) complex

Article Abstract:

The application of the improved MM-PBSA approach that combining molecular mechanics and continuum solvent permits to calculate the free energy differences through alanine mutation is described to identify the binding determinants of the complex formed between the IgG1 (immunoglobulin-binding protein G) and protein G. This method is improved for the detection of an important amino acid residue that frequently constitutes a hot spot-tryptophan.

Analysis, Genetic aspects, Protein binding, Immunoglobulin G, Alanine, Mutagenesis, Streptobacillus

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Enzyme ribonucleoditde reductase: Unraveling an enigmatic paradigm of enzyme inhibition by furanone derivatives

Article Abstract:

Study is presented to demonstrate that the main cause for the dissociation of the keto-deoxyribonucleotide is dependent on very favorable free energies of solvation of the leaving groups and the reorganization of the hydrogen bonds around them inside the active site. An extended model was constructed including Cys439, Glu441, and As437 linked by a heptapeptide together with Cys225 and Cys462.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Arsenic & Compounds, Observations, Spectra, Hydrogen bonding, Hydrogen bonds, Arsenic

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Dinucleotide TpT and its 2'-O-Me analogue possess different backbone conformations and flexibilities but similar stacked geometries

Article Abstract:

The computed average stacked conformations of 2'-O,5-dimethyluridylyl(3'-5')-2'-O,5-dimethyluridine and of natural thymidylyl(3'-5')thymidine which could serve as starting models to investigate photochemical reactions with quantum dynamics simulations are presented.

Photochemical research, Quantum chemistry

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