Relative binding free energy calculations have become an integral computational tool for lead optimization in structure-based drug design. Classical alchemical methods, including free energy ...

Enhanced sampling methods such as metadynamics and umbrella sampling have become essential tools for exploring the configuration space of molecules and materials. At the same time, they have long ...

Scientists have developed a geometric deep learning method that can create a coherent picture of neuronal population activity during cognitive and motor tasks across experimental subjects and ...