IUPAB2024 Hands-on Training Program

CHARMM-GUI/GENESIS MD Tutorial

June 30 (Sun.) – July 02 (Tue.), 2024

Integrated Innovation Building (IIB), RIKEN Kobe

6-7-1 Minatojima-minamimachi, Chuo-ku, Kobe, Japan

General Information

Welcome to our comprehensive workshop on molecular dynamics simulations, hosted by the Computational Biophysics Research Team at R-CCS. This unique event is designed to offer both theoretical insights and practical skills in the field of computational modeling, specifically tailored for graduate students and experimentalists eager to jump into the dynamic world of biomolecules.

Workshop Overview

Objective: Our workshop serves two main purposes:
  1. To facilitate discussions on the recent advancements in computational biophysics research.
  2. To provide on-site, hands-on tutorials on CHARMM-GUI and GENESIS, enabling participants to apply these tools effectively in their research endeavors.

Learning Outcomes

Participants will: We look forward to welcoming you to an engaging and informative experience, where theory meets practice in the exploration of molecular dynamics.

Program

Day 1: 30 June 2024 (Sun)

8:40 – 9:00 Registration
9:00 – 9:10 Welcome address by Wonpil Im (Lehigh University)
 
Session 1 Molecular Dynamics Theories and Methods (chair: Yasuhiro Matsunaga)
9:10 – 9:40 Helmut Grubmüller (Max Planck Institute for Multidisciplinary Sciences)
Constant pH Simulations with FMM and solvation shell entropies
9:40 – 10:10 Kei Moritsugu (Osaka Metropolitan University)
Weighted Ensemble for Biomolecules
10:10 – 10:40 Ana Damjanovic , Juyong Lee, Bernard Brooks (NIH)
Constant pH Replica-Exchange Methods
10:40 – 11:00 COFFEE BREAK
   
Session 2 Enzyme Mechanisms (chair: Kiyoshi Yagi)
11:00 – 11:30 Kwangho Nam (The University of Texas at Arlington)
Advancements in multiscale QM/MM and free simulation methods for enzyme modeling
11:30 – 12:00 Youngmin Rhee (KAIST)
Following photodynamics in biology: non-adiabatic dynamics simulations with conventional MD packages
12:00 – 13:30 LUNCH
13:30 – 18:00 Scientific Discussion (6F, 8F)
 
GENESIS  Hands-on Part 1
Lecturer: Chigusa Kobayashi (RIKEN)
13:30 – 14:30 GENESIS basics and GENESIS on Fugaku
14:30 – 15:00 Hands-on GENESIS
15:00 – 15:20 BREAK
 
CHARMM-GUI  Hands-on Part 1
Lecturer: Wonpil Im (Lehigh University)
15:20 – 16:20 Introduction of CHARMM-GUI and Membrane Builder
16:20 – 17:20 Hands-on CHARMM-GUI
17:20 – 18:00 BREAK
18:00 – BANQUET

Day 2: 01 July 2024 (Mon)

Session 3 Membrane Biology (chair: Florence Tama)
9:00 – 9:30 Chen Song (Peking University)
Gating mechanism of the mechanosensitive ion channel NOMPC: new insights from molecular dynamics simulations
9:30 – 10:00 Jana Shen (University of Maryland)
Drug-membrane partitioning and crossing from unbiased molecular dynamics coupled with proton titration
10:00 – 10:30 Ben Corry (Australian National University)
Molecular simulation of membrane channels, transporters, and receptors
10:30 – 10:50 COFFEE BREAK
Session 4 Modeling of Cellular Components, Part I (chair: Yasuhiro Matsunaga)
10:50 – 11:20 Jianhan Chen (University of Massachusetts)
Coarse-grained simulations of protein and RNA phase separation
11:20 – 11:50 Michael Feig (Michigan State University)
Multi-scale modeling of biomolecular condensates
11:50 – 13:15 LUNCH
13:15 – 18:00 Scientific Discussion (6F, 8F)
 
Fugaku Tour Instructor: Chigusa Kobayashi
13:15 – 14:20 GROUP 1
13:55 – 14:55 GROUP 2
 
GENESIS  Hands-on Part 2
14:30 – 15:30
Lecturer: Cheng Tan (RIKEN)
Coarse-grained simulations in GENESIS (Lecture + Hands-on)
15:30 – 16:30
Lecturer: Jaewoon Jung (RIKEN)
High-performance computation with GENESIS (Lecture + Hands-on)
16:30 – 16:45 BREAK
   
CHARMM-GUI  Hands-on Part 2
Lecturer: Nathan Kern (Lehigh University)
16:45 – 17:15 Multi-component assembler
17:15 – 18:00 Hands-on multi-component assembler

Day 3: 02 July 2024 (Tue)

Session 5 Modeling of Cellular Components, Part II (chair: Kei Moritsugu)
9:00 – 9:30 Gerhard Hummer (Max Planck Institute of Biophysics)
Integrating molecular dynamics simulations and experiments
9:30 – 10:00 Naoto Hori (University of Nottingham)
Coarse-grained simulations of RNA folding and misfolding
10:00 – 10:20 COFFEE BREAK
10:20 – 10:50 Alberto Perez (University of Florida)
Synergizing simulations and experiments: faster exploration of biologically relevant states
10:50 – 11:20 Florence Tama (RIKEN)
Unraveling the Structure and Dynamics of Biomolecules via Integrative Modeling
11:20 – 11:50 Yasuhiro Matsunaga (Saitama University)
Integrative Modeling of Protein Dynamics from High-speed Atomic Force Microscopy and Molecular Dynamics Simulations
11:50 – 12:00 Closing Remarks to the morning sessions by Yuji Sugita (RIKEN)
12:00 – 13:30 LUNCH
13:30 – 17:10 Scientific Discussion (6F, 8F)
 
GENESIS  Hands-on Part 3
Lecturer: Shingo Ito (RIKEN)
13:30 – 15:00 Generalized-ensemble simulations using GENESIS
15:00 – 15:30 BREAK
 
CHARMM-GUI  Hands-on Part 3
Lecturer: Donghyuk Suh (Lehigh University)
15:30 – 16:00 Enhanced sampler
16:00 – 17:00 Hands-on enhanced sampler
17:00 – 17:10 Yuko Okamoto (Nagoya University)
Closing Remarks

Teaching Assistants

Registration

Note: after May 25th, we only accept registrations for online participants.

Organizing Committee