Atomistic investigation on non-covalent binding interaction in biomolecular systems : from aromatic interaction to protein-DNA interaction = 생체 분자 시스템 내 비공유 결합 상호작용에 대한 원자 수준 이해from aromatic interaction to protein-DNA interaction

Cited 0 time in webofscience Cited 0 time in scopus
  • Hit : 201
  • Download : 0
In recent decades, personalized medicine has been extensively investigated with the state-of-the-art technology, and the specificity/stability issue between protein and nucleic acid has been of critical importance. To understand noncovalent interaction which plays a major role in stabilizing biomolecular structures, we developed our systematic framework based on grid-based mean-field type quantum mechanics/molecular mechanics (QM/MM) coupling protocol. By utilizing our method, we delved into the aromatic-aromatic interaction to be changed in aqueous solution. In addition, we analyzed recognition/binding processes for DNA-bound TALEN protein, which has been spotlighted by genome editing techniques, at the atomic/molecular level based on large-scale molecular dynamics simulation. We expect that this study could shed light on understanding specific binding principles of biomolecules and proposing an effective therapeutic drug specifically binding to various targets.
Advisors
Kim, Hyungjunresearcher김형준researcher
Description
한국과학기술원 :화학과,
Publisher
한국과학기술원
Issue Date
2018
Identifier
325007
Language
eng
Description

학위논문(박사) - 한국과학기술원 : 화학과, 2018.8,[xv, 117 p. :]

Keywords

Noncovalent interaction▼abinding free energy▼aenthalpy–entropy compensation▼abiomolecular system▼asolvation▼amolecular dynamics▼adensity functional theory▼amulti-scale simulation; 비공유 상호작용▼a결합 자유 에너지▼a엔탈피-엔트로피 보상 관계▼a생체 분자 시스템▼a용매화▼a분자 동역학▼a밀도 범함수 이론▼a멀티스케일 전산모사

URI
http://hdl.handle.net/10203/265457
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=868054&flag=dissertation
Appears in Collection
CH-Theses_Ph.D.(박사논문)
Files in This Item
There are no files associated with this item.

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0