FEP calculations have had a revolutionary effect on computational chemistry. In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy ...

To the Editor: Reliable and fast computation of protein free energy is crucial for protein-structure analysis, structure-based protein design and protein docking. Rigorous treatments based on ...

Time to first decision (peer reviewed only): 38.5 days** Energy is an exciting, multidisciplinary research area, bringing together chemistry, physics, materials ...

Green chemistry involves the development of chemical ... ion-pair bonded PA, and free PA) within phosphonated zwitterionic aromatic polymer structure. Covalently bonded PA groups and ion-pair ...