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  • 09월 23일 17시 이후 : 초록수정 불가능, 일정확인 및 검색만 가능

제126회 대한화학회 학술발표회 및 총회 Current issues in molecular dynamics simulations of biomolecular self-assembly

2020년 8월 26일 11시 01분 10초
KCS4-4 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
수 14시 : 35분
KCS - [IBS Symposium] Frontiers in Molecular Recognition and Self-assembly
저자 및
Jejoong Yoo
Department of Physics, Sungkyunkwan University, Korea
In biology and chemistry, self-assembly is a fundamentally important process that enables the formation of macromolecules and supramolecules, respectively. Because inter-atomic interactions determine the self-assembly processes, atomic differences in the unit molecules can lead to a dramatically different self-assembly process. A good example is the two fundamental classes in biology—nucleic acids and amino acids—that differ from each other within a class by only a few atoms. Thus, the molecular dynamics (MD) simulation that can distinguish each atom became a mainstream computational tool in self-assembly. In this talk, we will evaluate the current issues in the MD simulation of self-assembly based on the principles of physical chemistry. Specifically, we will show that the colligative properties of small model compounds such as osmotic pressure can serve as an ideal reference data to evaluate and enhance the accuracy of the intermolecular interactions quantitatively. Then, we will demonstrate that the newly optimized force field can dramatically improve the realism of the MD simulations of various biological systems, including protein folding, DNA condensation, and protein-DNA complexes.