Molecular machines are ubiquitous in nature and function away from equilibrium by consuming fuels to produce appropriate work. Chemists have recently excelled at mimicking the fantastic job performed natural molecular with synthetic systems soluble organic solvents. In efforts toward analogous working water, we show that guest molecules can be exchanged macrocycle cucurbit[7]uril involving kine...

We propose the vorticity expansion approximation VEA formulas of the exchange and correlation energy functionals of the current density functional theory CDFT . They have a form of the second-order expansion with respect to the vorticity. Expansion coefficients are determined by requiring them to satisfy exact relations that have been derived from scaling properties of exchange and correlation ...

We review uses of the generalized-ensemble algorithms for free-energy calculations in protein folding. Two of the well-known methods are multicanonical algorithm and replicaexchange method; the latter is also referred to as parallel tempering. We present a new generalized-ensemble algorithm that combines the merits of the two methods; it is referred to as the replica-exchange multicanonical alg...

We present a new type of the Hamiltonian replica-exchange method, where the van der Waals radius parameter and not the temperature is exchanged. By decreasing the van der Waals radii, which control spatial sizes of atoms, this Hamiltonian replica-exchange method overcomes the steric restrictions and energy barriers. Furthermore, the simulation based on this method escapes from the local-minimum...