Polymer theory and simulation

The field of polymer science and engineering benefits greatly from the use of molecular modelling and simulations. These computational methods allow for predictions and give explanations for macromolecular structure, dynamics, thermodynamics, and microscopic and macroscopic material qualities that have been experimentally seen. With recent improvements in computational power, polymer simulations can help with the design and discovery of in vitro macromolecular materials in a synergistic manner. Care must be taken to verify the validity and reproducibility of these simulations if significant results are to be achieved and this technology's expanding power is to be properly leveraged.

With these factors in mind, we go over our philosophy for carefully creating or choosing the best models, running, and evaluating polymer simulations in this perspective. In order to inform potential polymer simulators about how to increase the validity, utility, and impact of their polymer computational research, we highlight best practises, significant challenges, and significant advancements in model development/selection, computational method choices, advanced sampling methods, and data analysis.


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