Workshop on phase space sampling using molecular simulation:
Celebrating the 40th year of the Nosé dynamics (NOSE 40)
November 2, 2024
Hiyoshi Campus, Keio University, Japan
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Scope: This workshop celebrates the 40th anniversary of the birth of the Nosé dynamics. In 1984, the late professor Shuichi Nosé introduced a method for sampling the canonical ensemble at a given temperature in full phase space using molecular dynamics simulation. The method is called “Nosé thermostat” or “Nosé dynamics” and has been widely used since then for conducting NVT (canonical) molecular dynamics simulations. Celebrating this 40-year anniversary and referring to the methodological progress in the last four decades, this workshop focuses on the recent development in phase space sampling using molecular simulations. The subjects include, but are not limited to approaches for enhanced sampling, including machine learning and/or neural network-based approaches, and their forefront applications. The workshop provides a great opportunity especially for young researchers to discuss recent progress of molecular simulation with world-renowned researchers. Ph D students and postdocs who have an interest in molecular simulation are thus highly encouraged to join the workshop.
Date and Venue
Date and Venue
Date: November 2, 2024
Time: 10:20 - 18:10
Site: Hiyoshi Campus, Keio University ( on-site only )
Building: room D201, Fourth Building Independence Wing
Address: 4-1-1 Hiyoshi, Kohoku-ku, Yokohama-shi, Kanagawa 223-8521, Japan
Access: Move by train to Hiyoshi station, the Hiyoshi campus of Keio University is just east side of the station.
See access guide (english): https://www.keio.ac.jp/en/maps/hiyoshi.html
For Japanese
会場: 慶應義塾大学 日吉キャンパス, 第4校舎独立館, D201
住所: 〒223-8521 神奈川県横浜市港北区日吉4-1-1
Route Map to the Workshop Room
Route Map to the Workshop Room
Download from: ROUTE MAP
Registration
Registration
Online registration is required (registration fee is free).
Seating is limited and will be on a first-come, first-served basis.
Please click here to register: ONLINE REGISTRATION FORM
Invited Speakers
Invited Speakers
Michael L. Klein (Temple University)
Jer-Lai Kuo (Academia Sinica)
Jakub Rydzewski (Nicolaus Copernicus University)
Omar Valsson (University of North Texas)
Masaharu Isobe (Nagoya Institute of Technology): 礒部雅晴（名古屋工業大学）
Ryo Kobayashi (Nagoya Institute of Technology): 小林亮（名古屋工業大学）
Shinichi Miura (Kanazawa University): 三浦伸一（金沢大学）
Kei Moritsugu (Osaka Metropolitan University): 森次圭（大阪公立大学）
Kohei Shimamura (Kumamoto University): 島村孝平（熊本大学）
Program
Program
10:20-10:30 Opening remarks
10:30-11:00 Michael L. Klein (Temple University)
11:00-11:30 Jakub Rydzewski (Nicolaus Copernicus University)
"Learning Slow Reaction Coordinates"
11:30-12:00 Masaharu Isobe (Nagoya Institute of Technology)
"Efficiency of Equilibration and Diffusion in Event-Chain Monte Carlo Variants in Hard Disk Systems"
12:00-13:30 (Lunch)
13:30-14:00 Jer-Lai Kuo (Academia Sinica)
14:00-14:30 Kohei Shimamura (Kumamoto University)
14:30-15:00 Ryo Kobayashi (Nagoya Institute of Technology)
"Local ion-flux analyses in solid electrolytes using non-equilibrium molecular dynamics"
15:00-15:15 (Break)
15:15-16:15 Young researchers' session [10 min./speaker]
Taisei Nakamura (Nagoya Institute of Technology)
"Critical Phenomena in Vicsek Model Systems with Nonreciprocal Interactions"
Daigo Mugita (Nagoya Institute of Technology)
"Self-organized spatial inhomogeneity in self-propelled quasi-elastic hard disk systems"
Masashige Shiga (National Institute of Advanced Industrial Science and Technology)
"Ion transport in water films on mineral surfaces: Insights from Logarithmic mean-force dynamics"
Bo Thomsen (Japan Atomic Energy Agency)
"Investigation of Nuclear Quantum Effects in Water and Its Isotopologues"
Akie Kowaguchi (Keio University)
"Large-Scale Parallel Computing: Application to Replica Exchange Methods in Phase Transitions"
Daniel Tianhou Zhang (Okayama University)
16:15-16:30 (Break)
16:30-17:00 Omar Valsson (University of North Texas)
"Unravelling Protein-Protein Dissociation Kinetics via Atomistic Simulations"
17:00-17:30 Kei Moritsugu (Osaka Metropolitan University)
"Weighted Ensemble Simulation and its Application to Biomolecules"
17:30-18:00 Shinichi Miura (Kanazawa University)
18:00-18:10 Closing remarks
*Please click on the title of the presentation to see the abstract.
**Times may be slightly delayed due to progress.
Organizing Committee：
Organizing Committee：
Tetsuya Morishita (AIST)
Kenji Yasuoka (Keio Univ.)
Wataru Shinoda (Okayama Univ.)
Motoyuki Shiga (JAEA)
Hiroshi Fujisaki (Nippon Medical School)
Atsushi M. Ito (NIFS)
Kazuaki Takahashi (AIST)
Local Committee：
Local Committee：
Kenji Yasuoka (Keio Univ.)
Noriyoshi Arai (Keio Univ.)
Emiko Ohmura (Keio Univ.)
Previous Symposium
Previous Symposium
International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nosé Dynamics 30 Years (NOSE30) (November 10-11, 2014, Keio University)
Supported by:
Supported by:
株式会社クロスアビリティ (X-Ability Co., Ltd.)
Release note:
Release note:
September 11, 2024: web page is opened.
September 21, 2024: program and abstracts are uploaded.
September 30, 2024: program of young researcher's session are updated.
Contact:
Contact:
Tetsuya Morishita
CD-FMat, National Institute of Advanced Industrial Science and Technology (AIST)
Email: t-morishita[at]aist.go.jp
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