The generalized energy-based fragmentation(GEBF)method is extended to allow calculations of NMR chemical shifts of macromolecular and condensed-phase system
The efficiency of alchemical free energy simulation with staging strategy is improved by adaptively manipulating the significance of each ensemble followed
The theoretical calculation of protein-ligand binding free energy is a grand challenge in computational biology.Accurate prediction of critical residues alo
Perylene diimides(PDIs)based dimers as non-fullerene small molecule acceptors(SMAs)have been made significant advances recently,in the emerging field of bul
2D materials with tunable direct bandgaps are attractive for energy-related applications.Here we perform first-principles calculations to investigate struct