2018年1月23日に外国人客員教員の講演会(2nd FVC Colloquium)を開催します (価値創造研究センター)

情報学研究科附属価値創造研究センターは,外国人客員教員として名古屋大学に滞在し積極的な研究活動を続けるフランス・ロレーヌ大学(ナンシー大学)兼フランス国立科学研究センター(CNRS)第1研究ディレクターRuiz-Lopez教授による第2回 FVC Colloquiumを開催します。
 
皆さま ぜひご参加ください。
 
◇第2回 FVC Colloquium 開催概要
 1.日時 :2018年1月23日(火) 13:00~14:00
 2.場所 :情報学研究棟 1F 第一講義室
 3.講演者:Prof. Manuel Felipe Ruiz-Lopez
 4.題目 : Recent advances and future challenges in quantum/classical molecular
      dynamics simulations of complex systems
 5.言語 :英語

  

 
 
The 2nd FVC Colloquium will be held on 23th January.
 
1.Date  : 23th January, 2018 13:00-14:00
2.Place  :Graduate School of Informatics building 1F Lecture Room 1
3.Speaker:Prof. Manuel Felipe Ruiz-Lopez
4.Title  : Recent advances and future challenges in quantum/classical molecular
      dynamics simulations of complex systems
5.Language:English
 

Abstract:
In recent years, the combined QM/MM (Quantum Mechanics/Molecular Mechanics) approach has become a standard tool in theoretical chemistry. First developed by the 2013 Nobel Laureates A. Warshel, M. Levitt and M. Karplus at the semiempirical level to study chemical processes of biological relevance, the method was rapidly extended to ab initio and density functional methods. It opened an avenue to carry out molecular dynamics simulations of chemical events in complex systems, such as solutions or enzymes, and to improve our understanding of reaction mechanisms and activation to the transition state. However, because of its high computational cost, QM/MM simulations suffer in general from two main shortcomings: the use of low-level QM methods, and a limited statistical sampling. In this presentation, I will discuss some recent advances in the methodology based on the use of perturbation theory and enhanced sampling algorithms, which have allowed to reach the multi-nanosecond time scale and to get free energy landscapes with highly-accurate correlated ab initio methods. Some examples of interest in solution chemistry will be chosen to illustrate the theoretical approach.

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