| 학회 |
한국고분자학회 |
| 학술대회 |
2021년 가을 (10/20 ~ 10/22, 경주컨벤션센터) |
| 권호 |
46권 2호 |
| 발표분야 |
대학원생 구두발표(토론III): 계면상 자기조립제어 및 나노소재 응용 |
| 제목 |
Experiment-inspired Computational Simulation for Complex Self-assembled Structures |
| 초록 |
The influence of molecular dynamics (MD) simulations in molecular biology and polymer science has expanded dramatically in recent years. These simulations are powerful computational technique for analyzing the physical movements of atoms and molecules such as self-assembly. However, some excessive theoretical designed modeling provides us wrong information different from experimental results. Herein, we introduce an experiment-inspired simulation by means of a strategy mimicking step-by-step entire empirical procedures. We proceeded with a theoretical design that was as close to experiment as possible, comparing each step with structural data. In this presentation, we discuss the importance of proper design on initial structure and introduce the theoretical techniques mimicking experimental methods. |
| 저자 |
이상엽, 최열교, 안동준
|
| 소속 |
고려대 |
| 키워드 |
Computer simulation; Molecular dynamics; Experiment-inspired design
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| E-Mail |
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