●Amber9 & Gaussian03の講習会
２月６，７日の二日間，計算化学の分野においてよく利用されているAmber9およびGaussian03プログラムを用い，生化学および溶液化学分野での利用者を対象とした実技を伴うレクチャーを行います．具体的には，自由エネルギーの求め方やG03における溶液計算のオプション選択方法などを主なテーマとします．
講師
• Vladislav Vasiliev（The Australian National University）
• Ivan Rostov（The Australian National University）
講師
• Vladislav Vasiliev（The Australian National University）
• Ivan Rostov（The Australian National University）
講義日程（案）
For the first day:
2/6 (Wed)
10:00 Introduction to Amber: the theory and practice of biomolecular simulations using the Amber suite of programs (Vlad講師担当)
11:00 Continuum solvation models in Gaussian 03（Ivan講師担当）
--- Lunch ---
13:00 How to set-up calculations and what to do with non-standard residues (Vlad)
14:00 Running simple minimizations and MD simulations using the sander and pmemd modules (Vlad)
15:00 Practice with PC (Vlad)
For the second day.
2/7 (Thu)
10:00 A coupled potential QM/MM/MD simulation in Amber (Vlad)
11:00 ONIOM method in Gaussian 03 (Ivan)
--- Lunch ---
13:00 Using dynamics simulations to estimate binding energetic (Vlad)
14:00 Analyzing MD results (Vlad)
15:00 practice with PC (Vlad)
上記の予定ですが，場合によっては変更いたします．ご了承ください．
For the first day:
2/6 (Wed)
10:00 Introduction to Amber: the theory and practice of biomolecular simulations using the Amber suite of programs (Vlad講師担当)
11:00 Continuum solvation models in Gaussian 03（Ivan講師担当）
--- Lunch ---
13:00 How to set-up calculations and what to do with non-standard residues (Vlad)
14:00 Running simple minimizations and MD simulations using the sander and pmemd modules (Vlad)
15:00 Practice with PC (Vlad)
For the second day.
2/7 (Thu)
10:00 A coupled potential QM/MM/MD simulation in Amber (Vlad)
11:00 ONIOM method in Gaussian 03 (Ivan)
--- Lunch ---
13:00 Using dynamics simulations to estimate binding energetic (Vlad)
14:00 Analyzing MD results (Vlad)
15:00 practice with PC (Vlad)
上記の予定ですが，場合によっては変更いたします．ご了承ください．
