Evaluation of the Bacillus thuringiensis Cry4Ba Structure by Simulated Annealing


  • Chonticha Suwattanasophon Department of Physics, Faculty of Science and Technology, Pibulsongkram Rajabhat University, Pitsanulok 65000, THAILAND
  • Michael Kiselev Institute of Solution Chemistry, RAS, Akademicheskaya St. 1, Ivanovo 153045, RUSSIA
  • Chanan Angsuthanasombat Laboratory of Molecular Biophysics and Structural Biochemistry, Institute of Molecular Biology and Genetics, Mahidol University, Salaya Campus, Nakornpathom 73170, THAILAND
  • Teerakiat Kerdcharoen Department of Physics and Center of Nanoscience and Nanotechnology, Faculty of Science, Mahidol University, Bangkok 10400, THAILAND



The evaluation of the Cry4Ba toxin in aqueous solution was investigated using the molecular dynamics simulation method (MD). The purpose of this research is compare the quality of Cry4Ba structures obtained from homology modelling, sequences of in vacuo simulated annealing and snap-shot of MD in water.The original atomic coordinates were subsequently treated by 20 cycles of in vacuo simulated annealing simulations based on GROMOS96 force field. Each cycle consists of (i) heating phase from 0 to 500 K for 10 ps, (ii) constant-temperature dynamics at 500 K for 10 ps, (iii) cooling phase from 500 to 0 K for 10 ps, and (iv) steepest descent energy minimization. The snap-shot of MD sample from 20 configurations which minimized each structure by a steepest descent algorithm. Each resulting structure was evaluated by WHATCHECKi and PROCHECKii programs.


How to Cite

Suwattanasophon, C., Kiselev, M., Angsuthanasombat, C., & Kerdcharoen, T. (2014). Evaluation of the Bacillus thuringiensis Cry4Ba Structure by Simulated Annealing. Life Sciences and Environment Journal, 7(1-2), 1–5. Retrieved from https://ph01.tci-thaijo.org/index.php/psru/article/view/17102