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A-values can help predict the steric effect of a substituent. In general, the larger a substituent's A-value, the larger the steric effect of that substituent. A methyl group has an A-value of 1.74 while tert-butyl group has an A-value of ~5. Because the A-value of tert-butyl is higher, tert-butyl has a larger steric effect than methyl. This ...
Protein folding problem: Is it possible to predict the secondary, tertiary and quaternary structure of a polypeptide sequence based solely on the sequence and environmental information? Inverse protein-folding problem: Is it possible to design a polypeptide sequence which will adopt a given structure under certain environmental conditions?
, , and are the usual agents of a chemical equation with coefficients and is a positive or negative numerical value, which generally has units of kJ/mol. Another equation may include the symbol E {\displaystyle E} to denote energy; E {\displaystyle E} 's position determines whether the reaction is considered endothermic (energy-absorbing) or ...
In a BVP, one defines values, or components of the solution y at more than one point. Because of this, different methods need to be used to solve BVPs. For example, the shooting method (and its variants) or global methods like finite differences, [3] Galerkin methods, [4] or collocation methods are appropriate for that class of problems.
Computational chemistry can help predict values like activation energy from catalysis. The presence of the catalyst opens a different reaction pathway (shown in red) with lower activation energy. The final result and the overall thermodynamics are the same. Computational chemistry is a tool for analyzing catalytic systems without doing experiments.
In chemistry and biochemistry, the Henderson–Hasselbalch equation = + ([] []) relates the pH of a chemical solution of a weak acid to the numerical value of the acid dissociation constant, K a, of acid and the ratio of the concentrations, [] [] of the acid and its conjugate base in an equilibrium.
Monte Carlo method applied to approximating the value of π. For example, consider a quadrant (circular sector) inscribed in a unit square. Given that the ratio of their areas is π / 4 , the value of π can be approximated using the Monte Carlo method: [1] Draw a square, then inscribe a quadrant within it.
In electrochemistry, the Nernst equation is a chemical thermodynamical relationship that permits the calculation of the reduction potential of a reaction (half-cell or full cell reaction) from the standard electrode potential, absolute temperature, the number of electrons involved in the redox reaction, and activities (often approximated by concentrations) of the chemical species undergoing ...