IQTC Seminar: Piia Bartos
MD simulations of unconventional systems
Monday June 16th 2025, 12:00h
The reliability and limitations of different force fields for simulating RNA-protein and lipid systems are critical factors in achieving accurate molecular dynamics (MD) simulations. This webinar will present two case studies that highlight the importance of force field selection when modeling complex biomolecular systems.
The first case focuses on RNA-protein complexes, examining the challenges and opportunities associated with simulating such large and heterogeneous systems. The study evaluates the performance of two AMBER force fields, OPLS3e, and the polarizable AMOEBA force field across three distinct RNA–protein complexes. The second case study addresses membrane simulations, emphasizing the need for accurate parameterization to reproduce realistic membrane behavior. In this context, the OPLS3e and OPLS4 force fields were tested under various conditions and compared against experimental NMR data and the widely used CHARMM36 force field. Together, these studies offer insights into the strengths and limitations of current force fields in modeling RNA-protein and lipid systems, guiding more reliable MD simulations in complex biological contexts.
You can join the talk via Zoom: https://ub-edu.zoom.us/j/99381045921?pwd=oGMMi6DM7Uat9shBmL1narjzJ4BjLN.1
Meeting ID: 993 8104 5921
Passcode: 232049