Papain is a cysteine protease used in agriculture as a plant biostimulant, stimulating physiological processes in plants and enhancing crop yield. A plant biostimulant can be any substance or microorganism used on plants to increase nutrition efficiency and to improve its nutrients content. In our study, we have considered the complex structure of papain with CLIK148, which is an experimental model structure to understand the cathepsin L. inhibitors. The complex structure of papain with CLIK148 has been refined at 1.7 Ã… resolution. The mechano-chemical properties of papain molecule were investigated by molecular dynamics simulations using NAMD 2.13 software. We have performed both equilibrium/non-equilibrium and tensile tests on the complex structure of papain CLIK148. In conclusion, we have developed atomistic modelling of the papain structure gaining new insights into mechano-chemical properties (energy and temperature distribution, heat diffusion and steered molecular dynamics) of this cysteine protease which is used as a biostimulant in agriculture.
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