第5回次世代シミュレーション講演会～キラル物質の計算化学シミュレーション～

日時	2015年05月22日（金） 13:00 - 14:30
場所	豊橋技術科学大学 F棟F-207

講演	Attila Mándi氏（北海道大学大学院先端生命科学研究院、JSPS-PD） Nozomu Suzuki氏（奈良先端科学技術大学院大学物質創成科学研究科、JSPS-DC）
対象	本学学生教職員、他。

概要

創薬や機能性材料の分野において、キラリティの創出や制御、および構造決定などの研究は極めて緻密な実験と測定技術が要求されるため、最近では、計算化学シミュレーションの技術を利活用して進められています。その最先端で活躍を始めた若手研究者が来学されますので、ご講演をお願いしました。

プログラム

13:10-13:45	Dr. Attila Mándi（北海道大学大学院先端生命科学研究院，JSPS-PD研究員） Title:"Role of conformation in elucidation of the absolute configuration by CD methods and other in silico studies in organic chemistry" Abstract: As a researcher / postdoctor, in the last few years my research interest focused on stereochemical (conformational and configurational) and mechanistical in silico studies of small and medium-sized natural and synthetic derivatives, mainly carbohydrates, antibiotics, flavanoids and isolated natural products. Since my first systems were carbohydrates, which are well known to be highly flexible, I had a good opportunity to understand how decisive can be the conformation for the mechanism of reactions or for various spectral data. Therefore, in almost all cases (except for solid-state studies) besides the spectroscopical or mechanistical studies I also made a thorough conformational analysis at MM (molecular mechanical) and various DFT (Density Functional Theory) levels, sometimes resulting in rather surprising outcomes, underlining the importance of the conformational analysis and distribution. In my presentation I am going to show examples from TDDFT-ECD, mechanistical and other spectroscopical studies focusing on the role of conformation.
13:45-14:20	Mr. Nozomu Suzuki（奈良先端科学技術大学院大学物質創成科学研究科，JSPS-DC研究員） Title:"Side Chain Length Dependent Chiroptical inversion of Helical Polysilane Aggregates" Abstract: Chiroptical switching phenomena has been studied on various molecules and polymers to develop future chiral memory, sensor and switch. Optically active polymers show optical switching phenomena not only in molecular dispersed state but also when assembled into films or aggregates. Because of the complexity of both polymer and aggregate structures, the switching mechanism is often not well understood. Here we report chiroptical switching phenomena of rigid rod- like poly[alkyl-(S)-2-methylbutylsilane] aggregates and show its toy model.

13:10-13:45

Dr. Attila Mándi（北海道大学大学院先端生命科学研究院，JSPS-PD研究員）
Title:"Role of conformation in elucidation of the absolute configuration by CD methods and other in silico studies in organic chemistry"
Abstract: As a researcher / postdoctor, in the last few years my research interest focused on stereochemical (conformational and configurational) and mechanistical in silico studies of small and medium-sized natural and synthetic derivatives, mainly carbohydrates, antibiotics, flavanoids and isolated natural products. Since my first systems were carbohydrates, which are well known to be highly flexible, I had a good opportunity to understand how decisive can be the conformation for the mechanism of reactions or for various spectral data. Therefore, in almost all cases (except for solid-state studies) besides the spectroscopical or mechanistical studies I also made a thorough conformational analysis at MM (molecular mechanical) and various DFT (Density Functional Theory) levels, sometimes resulting in rather surprising outcomes, underlining the importance of the conformational analysis and distribution. In my presentation I am going to show examples from TDDFT-ECD, mechanistical and other spectroscopical studies focusing on the role of conformation.

13:45-14:20

Mr. Nozomu Suzuki（奈良先端科学技術大学院大学物質創成科学研究科，JSPS-DC研究員）
Title:"Side Chain Length Dependent Chiroptical inversion of Helical Polysilane Aggregates"
Abstract: Chiroptical switching phenomena has been studied on various molecules and polymers to develop future chiral memory, sensor and switch. Optically active polymers show optical switching phenomena not only in molecular dispersed state but also when assembled into films or aggregates. Because of the complexity of both polymer and aggregate structures, the switching mechanism is often not well understood. Here we report chiroptical switching phenomena of rigid rod- like poly[alkyl-(S)-2-methylbutylsilane] aggregates and show its toy model.