理化学研究所 小山洋平氏による講演

日時

2010年10月18日（月曜日）　14：00〜15：30

場所

統計数理研究所　セミナー室５（D313）

講演者

小山洋平（理化学研究所　計算生命科学研究センター準備室）

Title

Identification of molecular states and their important atomic interactions by maximizing the Kullback-Leibler divergence

Abstract

To understand molecular functions from long time molecular dyn amics simulations, we developed perturbation analyses of atomic interactions based on maximization of the Kullback-Leibler divergence. Within the second order approximation of the divergence, we obtained following results:
(i) Perturbation analysis of intramolecular interactions can be solved by the principal component analysis (PCA) using intramolecular potential energy terms (Koyama et al., Phys. Rev. E 78, 046702 (2008)). (ii) Perturbation analysis of intermolecular interactions can be solved by the PCA using conditional expectations of the intermolecular potential energy terms (Koyama et al., submitted). (iii) Perturbation analysis of intermolecular interactions with distance dependency can be solved by the functional PCA using force times conditional cumulative density (Koyama et al., in preparation).