By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Structure-function relationships in proteins refer to a trade-off between stability and
bioactivity, moulded by evolution of the molecule. Identifying which protein amino acid …

The structure and stability in protein-cofactor complexes depends on the interrelated
contributions of polypeptide folding, conformational flexibility, cofactor binding affinity, as …