Wang Huanlei, Alizadeh As'ad, Abed Azher M, Piranfar Anahita, Smaisim Ghassan Fadhil, Hadrawi Salema K, Zekri Hussein, Toghraie Davood, Hekmatifar Maboud
Department of Applied Engineering, Zhejiang Business College, Hangzhou, 310053, Zhejiang, China; Key Laboratory of Modern Acoustics (MOE), Department of Physics, Collaborative Innovation Centre of Advanced Microstructure, Nanjing University, Nanjing, 210093, Jiangsu, China.
Department of Civil Engineering, College of Engineering, Cihan University-Erbil, Erbil, Iraq.
Comput Biol Med. 2023 May;158:106832. doi: 10.1016/j.compbiomed.2023.106832. Epub 2023 Apr 5.
The molecular dynamics (MD) simulation is a powerful tool for researching how cancer patients are treated. The efficiency of many factors may be predicted using this approach in great detail and with atomic accuracy.
The MD simulation method was used to investigate the impact of porosity and the number of cancer cells on the atomic behavior of cancer cells during the hematogenous spread. In order to examine the stability of simulated structures, temperature and potential energy (PE) values are used. To evaluate how cell structure has changed, physical parameters such as gyration radius, interaction force, and interaction energy are also used.
The findings demonstrate that the samples' gyration radius, interaction energy, and interaction force rose from 41.33 Å, -551.38 kcal/mol, and -207.10 kcal/mol Å to 49.49, -535.94 kcal/mol, and -190.05 kcal/mol Å, respectively, when the porosity grew from 0% to 5%. Also, the interaction energy and force in the samples fell from -551.38 kcal/mol and -207.10 kcal/mol to -588.03 kcal/mol and -237.81 kcal/mol Å, and the amount of gyration radius reduced from 41.33 to 37.14 Å as the number of cancer cells rose from 1 to 5 molecules. The strength and stability of the simulated samples will improve when the radius of gyration is decreased.
Therefore, high accumulation of cancer cells will make them resistant to atomic collapse. It is expected that the results of this simulation should be used to optimize cancer treatment processes further.
分子动力学（MD）模拟是研究癌症患者治疗方式的有力工具。利用这种方法可以非常详细且精确地预测许多因素的效率。
采用MD模拟方法研究孔隙率和癌细胞数量对癌细胞血行转移过程中原子行为的影响。为检验模拟结构的稳定性，使用了温度和势能（PE）值。为评估细胞结构的变化，还使用了诸如回转半径、相互作用力和相互作用能等物理参数。
研究结果表明，当孔隙率从0%增加到5%时，样品的回转半径、相互作用能和相互作用力分别从41.33 Å、-551.38 kcal/mol和-207.10 kcal/mol Å增加到49.49 Å、-535.94 kcal/mol和-190.05 kcal/mol Å。此外，随着癌细胞数量从1个分子增加到5个分子，样品中的相互作用能和相互作用力从-551.38 kcal/mol和-207.10 kcal/mol降至-588.03 kcal/mol和-237.81 kcal/mol Å，回转半径从41.33 Å减小到37.14 Å。回转半径减小会提高模拟样品的强度和稳定性。
因此，癌细胞的高聚集会使其抵抗原子塌陷。预计该模拟结果应进一步用于优化癌症治疗过程。
