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A formula to compute the ebullioscopic constant is: [2] = R is the ideal gas constant. M is the molar mass of the solvent. T b is boiling point of the pure solvent in kelvin. ΔH vap is the molar enthalpy of vaporization of the solvent.
Once chemical activity is factored into the correct form of the equation, a dimensionless value is obtained. For the binding of receptor and ligand molecules in solution, the molar Gibbs free energy Δ G , or the binding affinity is related to the dissociation constant K d via
Free energy relationships establish the extent at which bond formation and breakage happen in the transition state of a reaction, and in combination with kinetic isotope experiments a reaction mechanism can be determined. Free energy relationships are often used to calculate equilibrium constants since they are experimentally difficult to ...
An alternative to free-energy perturbation for computing potentials of mean force in chemical space is thermodynamic integration. Another alternative, which is probably more efficient, is the Bennett acceptance ratio method. Adaptations to FEP exist which attempt to apportion free-energy changes to subsections of the chemical structure. [5]
which relates the Gibbs energy to a chemical equilibrium constant, the van 't Hoff equation can be derived. [ 9 ] Since the change in a system's Gibbs energy is equal to the maximum amount of non-expansion work that the system can do in a process, the Gibbs-Helmholtz equation may be used to estimate how much non-expansion work can be done by a ...
A kip is a US customary unit of force. It equals 1000 pounds-force , and is used primarily by structural engineers to indicate forces where the value represented in pound-force is inefficient. Although uncommon, it is occasionally also considered a unit of mass , equal to 1000 pounds (i.e. one half of a short ton ).
Ligand efficiency is a measurement of the binding energy per atom of a ligand to its binding partner, such as a receptor or enzyme. [1]Ligand efficiency is used in drug discovery research programs to assist in narrowing focus to lead compounds with optimal combinations of physicochemical properties and pharmacological properties.
Theoretical chemistry requires quantities from core physics, such as time, volume, temperature, and pressure.But the highly quantitative nature of physical chemistry, in a more specialized way than core physics, uses molar amounts of substance rather than simply counting numbers; this leads to the specialized definitions in this article.