When quantum chemistry meets statistical mechanics: From small molecules to large protein systems
소속 :
연사 : 이영민 교수 (포항공대 화학과)
일시 : 2009-06-04 17:00 ~
장소 : 500동 목암홀
일시: 2009년 6월 4일 오후 5:00
장소: 500동 목암홀
- Abstract -
Quantum chemistry and statistical mechanics provide fundamental theories for understanding various chemical phenomena, and have formed the foundation for modern computational chemistry. With the help of ever-developing computer technology, much effort is now given to the combination of the two approaches to better understand the basics of many interesting chemical events. In this presentation, we will discuss the cases where we need to consider the aspects from both quantum chemistry and statistical mechanics. As a small molecule example, we will consider the non-bonded n- interaction between phosphine and benzene. It is shown that the interaction energy can be tuned with substituents on both phosphine and benzene moieties. More importantly, a proper tuning on the substituent can render the pair interaction to be energetically frustrated but entropically encouraged. This explains the exotic activity of recently discovered phosphine-borane pair type catalyst. We will then see the case of bioluminescent system, where statistical fluctuation of the protein/solvent and the quantum chemical nature of the fluorescing ligand molecule must be considered at the same time. Future prospects of this combined effort will also be discussed as a conclusion of the talk.
장소: 500동 목암홀
- Abstract -
Quantum chemistry and statistical mechanics provide fundamental theories for understanding various chemical phenomena, and have formed the foundation for modern computational chemistry. With the help of ever-developing computer technology, much effort is now given to the combination of the two approaches to better understand the basics of many interesting chemical events. In this presentation, we will discuss the cases where we need to consider the aspects from both quantum chemistry and statistical mechanics. As a small molecule example, we will consider the non-bonded n- interaction between phosphine and benzene. It is shown that the interaction energy can be tuned with substituents on both phosphine and benzene moieties. More importantly, a proper tuning on the substituent can render the pair interaction to be energetically frustrated but entropically encouraged. This explains the exotic activity of recently discovered phosphine-borane pair type catalyst. We will then see the case of bioluminescent system, where statistical fluctuation of the protein/solvent and the quantum chemical nature of the fluorescing ligand molecule must be considered at the same time. Future prospects of this combined effort will also be discussed as a conclusion of the talk.
