10-16 May 2018: Biomolecular Modelling course
Сourse Objective

The objective is to introduce atomistic modeling techniques and motivate its potential for solving problems in molecular biology and biomolecular engineering, with a particular emphasis on protein investigation. Students will learn the basics of atomistic modeling, including choosing interatomic potentials, visualization and analysis of data. We will discuss limitations and potentials of atomistic modeling of biological molecules. In the second part of the class, students will work on hands-on projects in computational lab. All simulation codes and numerical tools will be explained in detail, and will be provided to participants to be used on their laptops.

Alfonso photo                                        Alberto Photo 
                                                                                    Alfonso Gautieri                                                          Alberto Redaelli

Course Main Topics

Introduction to Molecular Modelling, Force fields for biomolecular modelling, Energy minimization, Molecular dynamics principles, Advanced modelling (e.g., Metadynamics), Example and applications.

Timetable of the Course

Program of the Workshop on May 15


1. Leach, A. R. (2001) Molecular Modelling: Principles and Applications, 2nd Edn. Pearson Prentice Hall.

2. Kukol A. (2008) Molecular Modeling of Proteins, Springer.

Pre-requirements of the Course 

Basic knowledge of theoretical physics and coding

Final Exam

At the end of the course, a small project to be carried out with the methods described in the course will be assigned to the students. Within 2 months from the end of the course, the students, who whish to be graded and recieve the corresponding certificate, are asked to send a short report for evaluation.


Please register by using the following  Registration Form. Please note that number of participants of the course is limited. Deadline for registration is April 30, 2018.


All questions regarding the participation at the course should be forwarded to Ця електронна адреса захищена від спам-ботів. Вам потрібно увімкнути JavaScript, щоб побачити її..


Institute of Mathematics of the National Academy of Sciences of Ukraine, Tereshchenkivska str., 3, Kyiv.

Materials of the Course

These courses are given in the framework of the Horizon 2020 project AMMODІT funded by Marie Skłodowska-Curie actions - Research and Innovation Staff Exchange (RISE-2014) H2020-MSCA-RISE-2014 Project number 645672.

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