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In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy ...
The optimization of the objective function is usually performed using pairwise Jacobi rotations. [5] However, this approach is prone to saddle point convergence (if it even converges), and thus other approaches have also been developed, from simple conjugate gradient methods with exact line searches, [ 6 ] to Newton-Raphson [ 7 ] and trust ...
In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate , which is a parametric curve that follows the pathway of the reaction and indicates its progress; thus ...
Cheminformatics – Computational chemistry Lipinski's rule of five – Rule of thumb to predict if a chemical compound is likely to be an orally active drug; Lipophilic efficiency – Parameter used in drug design; Distribution law – Generalisation describing the distribution of a solute between two non miscible solvents.
In mathematical optimization, the method of Lagrange multipliers is a strategy for finding the local maxima and minima of a function subject to equation constraints (i.e., subject to the condition that one or more equations have to be satisfied exactly by the chosen values of the variables). [1]
Burger's medicinal Chemistry and Drug Discovery. Vol. 1 (6th ed.). New York: Wiley. pp. 1– 48. ISBN 978-0-471-27401-8. Shityakov S, Puskás I, Roewer N, Förster C, Broscheit J (2014). "Three-dimensional quantitative structure-activity relationship and docking studies in a series of anthocyanin derivatives as cytochrome P450 3A4 inhibitors".
In complex analysis of one and several complex variables, Wirtinger derivatives (sometimes also called Wirtinger operators [1]), named after Wilhelm Wirtinger who introduced them in 1927 in the course of his studies on the theory of functions of several complex variables, are partial differential operators of the first order which behave in a very similar manner to the ordinary derivatives ...
Equivalently, the second-order conditions that are sufficient for a local minimum or maximum can be expressed in terms of the sequence of principal (upper-leftmost) minors (determinants of sub-matrices) of the Hessian; these conditions are a special case of those given in the next section for bordered Hessians for constrained optimization—the ...