摘要
为了通过简化方法来模拟线形大分子低能构像时存在的形态,提出了球-虚弹簧模型,并分别建立了线形大分子的横向伸缩振动和轴向扭转振动模型,探讨了影响线形分子柔性的力学问题.仿真结果表明,线形大分子中单个等效原子的伸缩振动是导致分子构象发生变化的重要因素,轴向扭转振动的影响则可忽略.
To model the state of low-energy configuration of linear biomacromolecular by simplification, this paper presented a ball-virtual spring model to build the transverse vibration model and axial torsional vibration model, respectively, and come to the next step to probe into the mechanics affecting the flexibility of linear molecular. The simulation result shows that the transverse flexing vibration of the singular equivalent atom in the linear molecular is a significant reason of the transition of the molecular configuration. And the influence of the axial torsional vibration of linear molecular can be omitted.
出处
《上海交通大学学报》
EI
CAS
CSCD
北大核心
2005年第12期2040-2043,2047,共5页
Journal of Shanghai Jiaotong University
基金
国家自然科学基金资助项目(60304010)
关键词
简化线形大分子
构象
虚弹簧
横向振动
扭转振动
等效原子
simplified linear molecular
configuration
virtual spring
transverse vibration
torsional vibration
equivalent atom
