タンパク質立体構造解析の高速化に関する研究.pptVIP

* * * * * * * * * * * * * * * * * * * * In my presentation, first I am gonna talk about the motivation of this work, reviewing some of technical issues. I will then explain two modified replica-exchange methods we developed. Then, I will show you some of the highlight data taken from the small peptide simulation. Finally, I will make a brief summary. * In my presentation, first I am gonna talk about the motivation of this work, reviewing some of technical issues. I will then explain two modified replica-exchange methods we developed. Then, I will show you some of the highlight data taken from the small peptide simulation. Finally, I will make a brief summary. * For the protein folding phenomena, it is widely believed that the tertiary structure of proteins are determined solely by the amino-acid sequence information. In the other words, native conformation corresponds to global-minimum-energy state. So if energy function of the system is given, we can calculate the native conformation of proteins by using GA, MC or MD. However, a protein has a huge number of meta-stable states. Conventional canonical MD simulation will necessarily be trapped in one of them. * For the protein folding phenomena, it is widely believed that the tertiary structure of proteins are determined solely by the amino-acid sequence information. In the other words, native conformation corresponds to global-minimum-energy state. So if energy function of the system is given, we can calculate the native conformation of proteins by using GA, MC or MD. However, a protein has a huge number of meta-stable states. Conventional canonical MD simulation will necessarily be trapped in one of them. イントロダクション：狭義の計算力学からソフトコンピューティング、マルチエージェントシミュレーションへ 平成２６年度柏キャンパスサイエンスキャンプ 科学と技術のための３つの方法 実験 理論 計算 実験と理論 ガリレオ 実験や観測を駆使して多くのことを発見 それ以来、研究者たちが望遠鏡、顕微鏡、加速器などを使って自然を観察し、さまざまな法則を発見してきた ニュートン 理論的な方法により多くの業績 理論研究の目的は、自然界において発見された法則性?規則性から、物理変数間の関係を方程式で表現すること 逆に、理論が提案され、後になって実験的手法によりそれが実証されることもある 力学現象は微分方程式で表現される