Coarse-grained Molecular Dynamics(CGMD)is a powerful tool to investigate the self-assembly of lipid membrane with biomoelcules and nanoparticles.In this tal
The Car-Parrinello molecular dynamics simulations were employed to investigate thermal decomposition of the solid nitromethane.It is found that it undergoes che
The theoretical calculation of protein-protein binding free energy is a grand challenge in computational biology.Accurate prediction of critical residues along
Water dynamics in the hydration shells of ion and charged molecules play a critical role in a plethora of natural phenomena. Femtosecond infrared measurements d
Stimuli-responsive surfaces have aroused intensive interest in recent years,especially in view of their biomimetic nature and widespread biomedical applicat