Density Functional Theory of Ca2+ and Troponin C (TnC)

In this research, the effects of Ca2+ on TnC (Troponin C) are investigated. TnC controls the calcium in muscle contraction and is the Ca2+-binding subunit of the troponin complex. The nanosecond mobility domain presents in solution, as determined by QM/MM of Charmm (Chemistry at Harvard Molecular Mechanics) program, is fully calculated in fibers. The orientation analysis revealed a bimodal orientation distribution of TnC in the presence and absence Ca2+. Thermodynamic properties are calculated for this orientation (TnC and Ca2+) and the Ca2+ interaction with NH2 and COOH terminals of troponin C, the impact of lactic acid concentration on Ca2+ from its sites on troponin C are studied, and the effect of temperature increase on the interaction.