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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?
First-order approximation. Additivity of bond properties. Second-order approximation. Additivity of group properties. These approximations account for the atomic, bond, and group contributions to heat capacity (C p), enthalpy (ΔH°), and entropy (ΔS°). The most important of these approximations to the group-increment theory is the second ...
In organic chemistry, an anti-Bredt molecule is a bridged molecule with a double bond at the bridgehead. Bredt's rule is the empirical observation that such molecules only form in large ring systems. For example, two of the following norbornene isomers violate Bredt's rule, and are too unstable to prepare: Bridgehead atoms violating Bredt's ...
The Born–Landé equation is a means of calculating the lattice energy of a crystalline ionic compound.In 1918 [1] Max Born and Alfred Landé proposed that the lattice energy could be derived from the electrostatic potential of the ionic lattice and a repulsive potential energy term.
In chemistry, bond order is a formal measure of the multiplicity of a covalent bond between two atoms. As introduced by Gerhard Herzberg, [1] building off of work by R. S. Mulliken and Friedrich Hund, bond order is defined as the difference between the numbers of electron pairs in bonding and antibonding molecular orbitals.
The problem P1 can be solved directly by computing antiderivatives. However, this method of solving the boundary value problem (BVP) works only when there is one spatial dimension. It does not generalize to higher-dimensional problems or problems like + ″ =. For this reason, we will develop the finite element method for P1 and outline its ...
In numerical analysis, the shooting method is a method for solving a boundary value problem by reducing it to an initial value problem.It involves finding solutions to the initial value problem for different initial conditions until one finds the solution that also satisfies the boundary conditions of the boundary value problem.
For example, a bond between two s-orbital electrons is a sigma bond, because two spheres are always coaxial. In terms of bond order, single bonds have one sigma bond, double bonds consist of one sigma bond and one pi bond, and triple bonds contain one sigma bond and two pi bonds. However, the atomic orbitals for bonding may be hybrids.