Abstract / Description of output
In this article we explore a problem of effective interactions between two rotationally restrained lysozyme molecules forming a crystal contact in aqueous solution. We perform non-equilibrium molecular dynamics simulations in order to estimate the interaction energy as a function of the distance between the two proteins obtained from direct application of the Jarzynski equality (JE), and compare it with that calculated by means of another non-equilibrium approach (Forward-Reverse method) and constrained force methods. The performance of the JE equality when applied to solvated protein interactions is discussed. All of the equilibrium and non-equilibrium methods show clear evidence that the potentials of mean force (PMF) are short-ranged, do not exceed few kTs, and that there is an accumulation of anions in the presence of hydrophobic surfaces.
Original language | English |
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Article number | 191 |
Journal | The European Physical Journal B |
Volume | 87 |
Issue number | 9 |
DOIs | |
Publication status | Published - 1 Jan 2014 |
Keywords / Materials (for Non-textual outputs)
- Statistical and Nonlinear Physics