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SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
Bernoulli's equation; Bogoliubov–Born–Green–Kirkwood–Yvon hierarchy of equations; Bessel's differential equation; Boltzmann equation; Borda–Carnot equation; Burgers' equation; Darcy–Weisbach equation; Dirac equation. Dirac equation in the algebra of physical space; Dirac–Kähler equation; Doppler equations; Drake equation (aka ...
The natural bite angle (β n) of diphosphines, obtained using molecular mechanics calculations, is defined as the preferred chelation angle determined only by ligand backbone and not by metal valence angles (Figure 3). [1] Figure 3. Bite angle of a diphosphine ligand bound to rhodium.
For some simple bearing geometries and boundary conditions, the Reynolds equation can be solved analytically. Often however, the equation must be solved numerically. Frequently this involves discretizing the geometric domain, and then applying a finite technique - often FDM, FVM, or FEM.
This method works only if your molecule editor is able to export files in Windows Metafile format. For example, ChemDraw supports this, as does ChemSketch and BIOVIA Draw (.emf is preferable for the latter). Draw the structure in your molecule editor, and save it as a Windows Metafile (.wmf), Enhanced Metafile (.emf), or Encapsulated Postscript ...
In a tetrahedral molecular geometry, a central atom is located at the center with four substituents that are located at the corners of a tetrahedron.The bond angles are arccos(− 1 / 3 ) = 109.4712206...° ≈ 109.5° when all four substituents are the same, as in methane (CH 4) [1] [2] as well as its heavier analogues.
[3] The proper way to view a Fischer projection is to vertically orient the molecule in relation to the carbon chain, have all horizontal bonds point toward the viewer, and orient all vertical bonds to point away from the viewer. [4] Molecules with a simple tetrahedral geometry can be easily rotated in space so that this condition is met (see ...
In chemistry, the Z-matrix is a way to represent a system built of atoms.A Z-matrix is also known as an internal coordinate representation.It provides a description of each atom in a molecule in terms of its atomic number, bond length, bond angle, and dihedral angle, the so-called internal coordinates, [1] [2] although it is not always the case that a Z-matrix will give information regarding ...