Molecular properties of Ca²⁺ transport through TRPV2 channel: a molecular dynamics simulations study

Abstract

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 Ca²⁺ transfer through TRPV2 channel is not well known. Here, we investigated the reaction coordination and energy fluctuation of Ca²⁺ transition in TRPV2 channel by steered molecular dynamics (SMD) simulations and potential of mean force (PMF) calculation. Results showed that electrostatic interactions between Ca²⁺ 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

Keywords:

• TRPV2 channel
• calcium ion
• molecular dynamics simulation
• steered molecular dynamics simulation
• potential of mean force

Acknowledgments

The authors would like to thank the Research Council of Tarbiat Modares University.

Competing interests

The authors declare no competing interests.

Disclosure statement

No potential conflict of interest was reported by the authors.

Data availability statement

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.