MolSim is a two-week long workshop in which the most utilized molecular simulation methods, namely Monte Carlo simulation and Molecular dynamics, will be discussed in detail from the fundamental principles to cutting edge simulation techniques and their application supported by coding (C and Fortran) exercise to prevent software to be regarded as a “black box” producing numbers. Having been selected to attend, Stefan also presented a poster titled “Probing pH Dependent Protein Electrostatics using Constant pH Molecular Dynamics” which addresses the capturing of non-Henderson-Hasselbalch titration curves as an effect of electrostatic interactions and the associated discrete conformational change occurring upon deprotonation of titratable amino acid residues on a small model system (EXG, 106 residues) also studied experimentally by NMR spectroscopy.
Stefan (ESR 4) presenting his poster at MolSim 2018 (far right side)