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The H++ web server, [7] the pKD webserver, [8] MCCE2, Karlsberg+, [dead link ] PETIT and GMCT use the FDPB method to compute pK a values of amino acid side chains. FDPB-based methods calculate the change in the pK a value of an amino acid side chain when that side chain is moved from a hypothetical fully solvated state to its position in the ...
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.
A simple example is provided by the effect of replacing the hydrogen atoms in acetic acid by the more electronegative chlorine atom. The electron-withdrawing effect of the substituent makes ionisation easier, so successive pK a values decrease in the series 4.7, 2.8, 1.4, and 0.7 when 0, 1, 2, or 3 chlorine atoms are present. [49]
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.
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]
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.
Pyroglutamic acid (also known as PCA, 5-oxoproline, pidolic acid) is a ubiquitous but understudied natural amino acid derivative in which the free amino group of glutamic acid or glutamine cyclizes to form a lactam. [1]