Home

MolSimEng is the meeting place for Molecular Simulation and Engineering.

As a result of the appreciation of the importance of nanoscale phenomena for current and future technologies, there has been a growing interest in using molecular simulation methods as a primary tool to describe them. These methods may comprise anything between electronic structure calculations of the properties of molecules and nanostructures and particle-based mesoscale simulations of complex fluids. Their use has expanded considerably over the last twenty years, from a relatively small community of chemists and physicists, to molecular biology, and more recently to many engineering disciplines -- chemical, materials, biomedical, mechanical, civil and electronic engineering. In some of these areas, its importance is now comparable to continuum mechanics simulations of fluids and solids. Indeed, one of the current challenges in the field is that of interfacing and bridging the scales of molecular and continuum mechanics simulations, and many researchers with an engineering background are at the forefront in this pursuit. MolSimEng aims to stimulate the collaboration among computational scientists and engineers in the development and application of molecular simulation methods to the solution of pressing, real-world problems.

Following three successful one-day conferences in 2015, 2016 and 2018, a series of online seminars and a fourth workshop were organized in 2020/2021, during the Covid pandemic. Two more editions took place in 2023 and 2025. The first edition of a parallel workshop dedicated to early-career researchers has taken place in 2026. 

If you are interested in our activities, please get in touch with us and subscribe to our mailing list.