Binding of calcium and other metal ions to the EF-hand loops of calmodulin studied by quantum chemical calculations and molecular dynamics simulations

Article Abstract:

Density functional theory (DFT) quantum chemical calculations and molecular dynamics simulations are used for studying the metal specificity of the four [Ca.sup.2+]-binding loops of calmodulin (CaM). The results have shown that the total binding energy has depended on a delicate balance among the energy components.

Molecular dynamics, Calmodulin

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Quantum chemical investigation of enzymatic activity of DNA polymerase beta. A mechanistic study

Article Abstract:

Two potential reaction pathways for DNA polymerase beta are explored by means of density functional theory. The first mechanism involves the formation of a PO3 intermediate, while second mechanism depicts the feasibility of pentacoordinated intermediate.

Analysis, Quantum chemistry

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A quantum mechanical investigation of possible mechanisms for the nucleotidyl transfer reaction catalyzed by DNA polymerase [beta]

Article Abstract:

Several possible reaction pathways for nucleotidyl transfer reaction in DNA polymerase [beta] were determined by using different quantum mechanical methods.

Science & research, Research, Enzyme kinetics

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