Based on the results of the MA analysis, we comparatively discuss the different theoretical methods for cases where they are applied to studies on the solvation of a protein. Complex formation between molecules in solution is the key process by which molecular interactions are translated into functional systems. These processes are governed by the binding or free energy of association which depends on both direct molecular interactions and the solvation contribution.

A design goal frequently addressed in pharmaceutical sciences is the optimization of chemical properties of the complex partners in the sense of minimizing their binding free energy with respect to a change in chemical structure.

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Here, we demonstrate that liquid-state theory in the form of the solute—solute equation of the reference interaction site model provides all necessary information for such a task with high efficiency. In particular, computing derivatives of the potential of mean force PMF , which defines the free-energy surface of complex formation, with respect to potential parameters can be viewed as a means to define a direction in chemical space toward better binders.

We illustrate the methodology in the benchmark case of alkali ion binding to the crown ether crown-6 in aqueous solution. In order to examine the validity of the underlying solute—solute theory, we first compare PMFs computed by different approaches, including explicit free-energy molecular dynamics simulations as a reference. Predictions of an optimally binding ion radius based on free-energy derivatives are then shown to yield consistent results for different ion parameter sets and to compare well with earlier, orders-of-magnitude more costly explicit simulation results.

This proof-of-principle study, therefore, demonstrates the potential of liquid-state theory for molecular design problems.

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The molecular recognition process of the carbohydrate-binding module family 36 CBM36 was examined theoretically. The van der Waals interaction between the hydrophobic side chain of CBM36 and the glucopyranose ring of xylan also contributes to the stabilization of the xylan-binding state. Dehydration on the formation of the complex has the opposite effect on these interactions.

The affinity of CBM36 for xylan results from a balance of the interactions between the binding ion and solvents, hydrophilic residues around xylan, and the hydroxyl oxygens of xylan. To that aim we have resorted to extensive molecular simulation calculations whose results have been compared with our three-dimensional integral equation approximation.

Then, we have investigated the adsorption isotherm of the nanocage crystal using grand canonical Monte Carlo simulations in order to evaluate the maximum load of molecular hydrogen. For a packing close to the maximum load explicit hydrogen density maps and density profiles have been determined using molecular dynamics simulations and the three-dimensional Ornstein—Zernike equation with a hypernetted chain closure. In these conditions of extremely tight confinement the theoretical approach has shown to be able to reproduce the three-dimensional structure of the adsorbed fluid with accuracy down to the finest details.

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The interaction between any two biological molecules must compete with their interaction with water molecules. This makes water the most important molecule in medicine, as it controls the interactions of every therapeutic with its target. A small molecule binding to a protein is able to recognize a unique binding site on a protein by displacing bound water molecules from specific hydration sites. Quantifying the interactions of these water molecules allows us to estimate the potential of the protein to bind a small molecule.

This is referred to as ligandability. In the study, we describe a method to predict ligandability by performing a search of all possible combinations of hydration sites on protein surfaces. We predict ligandability as the summed binding free energy for each of the constituent hydration sites, computed using inhomogeneous fluid solvation theory. We compared the predicted ligandability with the maximum observed binding affinity for 20 proteins in the human bromodomain family.

## Comparison of molecular models of carbon monoxide for calculation of vapor-liquid equilibrium

However, we predict that more potent inhibitors can be developed for the bromodomains BPTF and BRD7 with relative ease, but that further efforts to develop inhibitors for ATAD2 will be extremely challenging. We have also made predictions for the 14 bromodomains with no reported small molecule K d values by isothermal titration calorimetry. As an outcome of this work, we assembled a database of experimental maximal K d that can serve as a community resource assisting medicinal chemistry efforts focused on BRDs.

Effective prediction of ligandability would be a very useful tool in the drug discovery process. As an example of charged, dipolar soft matter, the ionic liquid 1-ethylmethyl-imidazolium dicyanamide is studied by coarse-grained molecular dynamics simulations. From 2 it follows that the voltage in an ideal fluid is, the compressive stress and no slip, i.

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If , then we get. Addition of nanoparticles leads to a change of the molecular model of oil. Then, the liquid keeps staying ideal, or will become non-ideal. In case the liquid keep staying ideal, then molecular model takes the form see Figure 4.

In the I and II models there are sliding shear i. In the III model the interaction is central.

Drawing the plane through the liquid medium containing nanoparticles, we get the following model Figure 5. The scheme of arrangement of the molecules relatively to the plane separating the liquid medium. The scheme of interactions of atoms in the presence of vacancies. Molecular models of the oil with the addition of nanoparticles.

The scheme of arrangement of the nanoparticles relatively to the plane separating the liquid medium. Thus, for an ideal fluid the effect of nanoparticles is reduced to a change of the coefficient at pressure. Note that non-ideal fluid is a body in which the voltage is a superposition of the voltage of an ideal fluid and shifting, i. Hence we can say that non-ideal fluid is the body, which changes its shape, but does not change the volume.

Molecular model of non-ideal fluid is the same that for ideal fluid but the molecules can participate simultaneously in two or more of motion, i.

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In the article a molecular model of oil with nanoparticles on the basis of the model of ideal fluid is described. It is assumed that the molecular model of the oil can be represented as a homogenous distribution of identical molecules in space. It is assumed that the central interaction between the oil molecules and nanoparticles, results in a change of the model parameters. It is shown that for an ideal fluid the effect of nanoparticles is reduced to a change of the coefficient at the pressure.

The Campaign Sputnik, p. A polydisperse version of a thermodynamic micellization model proposed earlier is formulated and applied to describe asphaltene phase drop-out from crude oils. We use cookies to help provide and enhance our service and tailor content and ads. By continuing you agree to the use of cookies.