Molecular Dynamics: A Deep Dive from Theory to Practice
2025-06-10
This article provides a comprehensive overview of molecular dynamics (MD) simulations, explaining the underlying principles and practical applications. Using protein folding as a central example, it details the steps involved: force fields, energy minimization, equilibration, and production simulations. Advanced topics such as quantum effects, enhanced sampling, and free energy calculations are also explored. Two case studies demonstrate the use of MD in drug discovery and influenza adaptation research. The article concludes by highlighting the limitations and future directions of MD simulations.
Tech
molecular dynamics