The hydrophobic interaction between two apolar (Lennard–Jones) spheres dissolved in a model of liquid water (ST 2 water) is simulated using the force-bias Monte Carlo technique recently devised by the authors. Importance sampling techniques are devised and used to give a relatively accurate determination of the potential of mean force of the two apolar spheres as a function of their separation. This determination shows that there are two relatively stable configurations for the spheres. In one configuration each member of the pair sits in its own water cage with one water molecule fitting between them. There is a free energy barrier separating this from the other stable configuration which is such that no water molecule sits between the spheres. This conclusion is shown to be quantitatively consistent with the recent semiempirical theory of Pratt and Chandler and is in disagreement with some previous Monte Carlo studies.
A Monte Carlo method for obtaining the solvent-averaged interionic potential of mean force is described. The potential of mean force is obtained for two charged hard spheres imm...
A method is described for estimating the free energy and entropy of an assembly of particles. This is done by using Metropolis Monte Carlo techniques to generate energy distribu...
Abstract We demonstrate in this work that the surface tension, water‐organic solvent, transfer‐free energies and the thermodynamics of melting of linear alkanes provide fundamen...
We performed molecular dynamics simulations of the collapse of a two-domain protein, the BphC enzyme, into a globular structure to examine how water molecules mediate hydrophobi...
Summary An expression is obtained for the cohesive force between two unequal spheres in geometrical contact. From the constant in this expression the surface energy of the solid...
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