Molecular dynamics simulations are capable of predicting the permeability of lipid membranes for drug-like solutes, but the calculations have remained prohibitively expensive for high-throughput studies. Here, we analyze simple measures for accelerating potential of mean force (PMF) calculations of membrane permeation, namely, (i) using smaller simulation systems, (ii) simulating multiple solut...

The dependence of some thermodynamic properties of spin-polarized liquid 3He such as velocity of sound, adiabatic index, isentropic compressibility and temperature on the spin polarization has been investigated along different isentropic paths. The Lennard-Jones potential has been used in our calculations. It has been found that for higher values of entropy, the spin polarization has greate...

We have studied the phase transitions in atomic clusters by molecular dynamics simulation, assuming Lennard-Jones interatomic pair potential. Calculations are performed by DAP parallel computer. The results are analyzed by simulating their orientational distribution plots (dot-plot), and neutron diffraction patterns. It is shown that all the main features of the bulk phase transitions are e...