Molecular properties of Ca 2+ transport through TRPV2 channel: a molecular dynamics simulations study.

TRPV channels are a category of nonselective cation channels that are activated by heat and ligands and permeate monovalent and divalent ions. The mechanism of Ca 2+ transfer through TRPV2 channel is not well known. Here, we investigated the reaction coordination and energy fluctuation of Ca 2+ transition in TRPV2 channel by steered molecular dynamics (SMD) simulations and potential of mean force (PMF) calculation. Results showed that electrostatic interactions between Ca 2+ and residues of the first and second gates had main roles in ions transfer through the channel. Also, we recognized important amino acids in this path. Moreover, results indicated that enter and exit of calcium ions need to overcome barrier energies in the first and second gates.Communicated by Ramaswamy H. Sarma.