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In computational biology, protein pK a calculations are used to estimate the pK a values of amino acids as they exist within proteins.These calculations complement the pK a values reported for amino acids in their free state, and are used frequently within the fields of molecular modeling, structural bioinformatics, and computational biology.
A simple arithmetic calculator was first included with Windows 1.0. [5]In Windows 3.0, a scientific mode was added, which included exponents and roots, logarithms, factorial-based functions, trigonometry (supports radian, degree and gradians angles), base conversions (2, 8, 10, 16), logic operations, statistical functions such as single variable statistics and linear regression.
Alternatively, one can graph the expressions and see where they intersect with the line given by the inverse Damköhler number to see the solution for conversion. In the plot below, the y-axis is the inverse Damköhler number and the x-axis the conversion. The rule-of-thumb inverse Damköhler numbers have been placed as dashed horizontal lines.
Pauling's second rule is that the value of the first pK a for acids of the formula XO m (OH) n depends primarily on the number of oxo groups m, and is approximately independent of the number of hydroxy groups n, and also of the central atom X. Approximate values of pK a are 8 for m = 0, 2 for m = 1, −3 for m = 2 and < −10 for m = 3. [28]
Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger.
Formula weight calculator: The input is a chemical molecular formula, using the periodic-table symbols and notation, and there is a button to work out the percentages of its constituents. Astronomical calculator: The input is a date and one or multiple celestial bodies (usually the sun, moon, planets, planetoids or comets). The program ...
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
Acetoacetic acid (IUPAC name: 3-oxobutanoic acid, also known as acetonecarboxylic acid or diacetic acid) is the organic compound with the formula CH 3 COCH 2 COOH. It is the simplest beta-keto acid, and like other members of this class, it is unstable.