Programme edit

May 21-22, 2025, Sofia, Bulgaria

BIOEXCEL WORKSHOP BALKAN EDITION:

ENHANCING BIOMOLECULAR SIMULATIONS WITH GROMACS, HADDOCK AND PMX
May 21-22, 2025, Sofia, Bulgaria

Day 1, May 21:

HADDOCK

9:00 – 9:45 Registration
9:45 – 10:00 Opening
10:00 – 11:00 Lecture:
Integrative modelling with HADDOCK, Alexandre Bonvin
11:00 – 11:30 Break
11:30 – 13:30 Practical session:
HADDOCK tutorial on antibody-antigen modelling, Alexandre Bonvin &
Vlad Cojocaru
13:30 – 14:30 Lunch break

Day 1, May 21:

GROMACS

14:30 – 15:30 Lecture:
Molecular dynamics using GROMACS, Alessandra Villa
15:30 – 16:00 Break
16:00 – 17:00 Practical session:
Tutorial: Introduction to Molecular Dynamics simulations, Cathrine Bergh
17:00 – 17:30 Break
17:30 – 19:00 Lecture:
Enhanced sampling with AWH, Alessandra Villa
20:00 – 22:30 Social dinner

All indicated times are in the Eastern European Summer Time (EEST) zone (GMT +2)

Day 2, May 22:

PMX

10:00 – 11:00 Lecture:
Alchemical free energy calculations with PMX/GROMACS, Bert de Groot
11:00 – 11:30 Break
11:30 – 13:00 Practical session:
Tutorial on amino acid mutations with PMX, Bert de Groot
13:00 – 14:00 Lunch break

All indicated times are in the Eastern European Summer Time (EEST) zone (GMT +2)

Day 2, May 22

GROMACS performance

4:00 – 15:00 Lecture:
Efficient use of CPU resources in GROMACS simulations, Andrey
Alekseenko
15:00 – 15:30 Break
15:30 – 17:00 Practical session:
Efficient use of CPU resources in GROMACS simulations, Andrey
Alekseenko
17:00 – 17:30 Closing remarks

Download Programme pdf

Programme edit

May 21-22, 2025, Sofia, Bulgaria

BIOEXCEL WORKSHOP BALKAN EDITION:

Day 1, May 21:

HADDOCK

Day 1, May 21:

GROMACS

Day 2, May 22:

PMX

Day 2, May 22

GROMACS performance

BioExcel Balkan workshop

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