Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: The case of histone lysine methyltransferase SET7/9

Article Abstract:

Ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations are performed with the umbrella sampling method to determine free energy profiles for histone lysine methylation catalyzed by SET7/9. The results have shown that a combination of the electrostatic preorganization in enzyme and the hydrogen bond network reorganization in solution is necessary for the enormous catalytic power of the histone lysine methyl-transferase SET7/9.

Analysis, Histones, Quantum theory, Quantum mechanics, Catalysis, Methylation, Structure, Chemical properties

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The thermodynamics and kinetics of protein folding: a lattice model analysis of multiple pathways with intermediates

Article Abstract:

Research is presented investigating the kinetics and thermodynamics on a simple lattice cube by folding a representative sequence of a 125-residue protein model subject to Monte Carlo dynamics.

Research, Usage, Protein folding, Thermodynamics, Monte Carlo method, Monte Carlo methods

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