Course, originally planned for September 6-12, 2020 and postponed to the next year 2021 was again postponed for one more year to September 5-11, 2022 due to COVID-19 pandemics and associated travel restrictions. All the deadlines will be postponed accordingly for the year 2022.

Dear colleagues and friends,

The advanced course Macromolecule MD simulations for Interdisciplinary Beginners is aimed at novice practitioners of molecular simulations at the graduate or early postdoctoral level. Molecular dynamics (MD) simulations of macromolecules and their interactions with drugs and other small-molecule ligands have advanced greatly in the recent past. Many current examples illustrate that computational approaches can suggest testable molecular hypotheses to explain experimentally observed behaviours and shed light on molecular processes. Simulations of even very large systems are now within reach, and standardization has made it possible for novice users to learn how to apply MD methods to any suitable system.

The course consists of theoretical lectures that will introduce different computational methods and approaches used to study a wide range of biomolecular systems and give students a theoretical foundation in each method.  Then each method will be introduced during practical sessions in a PC classroom, when participants will learn the practical steps of the work with different programs (like Gromacs, Amber, VMD, Schrodinger package, etc.) and they will be able to try various computational methods on the actual biomolecular systems. The participants will also have the opportunity to apply the computational methods to the biomolecular system of their interest.

Particular focus will be given to the study of the interaction between bio-macromolecules and ligands, molecular docking and parametrization of various different ligands for the empirical force fields used in MD simulations. Additionally, we will teach how to set up the simulation of membrane proteins, and students will also learn the basics of coarse-grained simulations. 

The advance course will be held at the Academic and University Center at Nove Hrady, Czech Republic, which has a rich history of organizing FEBS practical courses, namely the course "Advanced Methods in Macromolecular Crystallization" organized since 2004 every second year and "Ligand-binding theory and practice" in 2014, 2016, 2018.

Nove Hrady is located in the south of the Czech Republic. The Academic and University Center resides in a very stylish chateau, which provides many facilities such as two lecture halls, laboratories, apartments and a student dormitory.

Babak Minofar, David van der Spoel, Sarah Harris, Victor Guallar
Course Organizers



  • Applications Opening
    27 Jan 2020
  • Youth Travel Fund Grants
    1 July 2022
  • Applications closing
    15 July 2022
  • Closing times: 23:59 (UTC+01:00)

FEBS has twin commitments to high-quality publications and the promotion of molecular biosciences. As a charitable academic organization,
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