Search results
Results From The WOW.Com Content Network
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 protein. To perform such a calculation, one needs theoretical methods that can calculate the effect of the protein interior on a p K a value, and knowledge of the pKa ...
Chemicalize is an online platform for chemical calculations, search, and text processing. [1] It is developed and owned by ChemAxon and offers various cheminformatics tools in freemium model: chemical property predictions, structure-based and text-based search, chemical text processing, and checking compounds with respect to national regulations of different countries.
The value of pK a also depends on molecular structure of the acid in many ways. For example, Pauling proposed two rules: one for successive p K a of polyprotic acids (see Polyprotic acids below), and one to estimate the p K a of oxyacids based on the number of =O and −OH groups (see Factors that affect p K a values below).
BROOD - Bioisostere identification using shape, chemistry and electrostatic similarity. EON - Chemical similarity analysis via comparison of electrostatics overlay. FastROCS - Real-time 3D molecular shape searches, using GPU technology. FILTER - Molecular screening and selection based on physical property or functional group.
In chemistry and biochemistry, the Henderson–Hasselbalch equation = + ([] []) relates the pH of a chemical solution of a weak acid to the numerical value of the acid dissociation constant, K a, of acid and the ratio of the concentrations, [] [] of the acid and its conjugate base in an equilibrium.
Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.
3-Hydroxypropionic acid is of interest as a bio-derived precursor to acrylic acid. [5]The polyester poly(3-hydroxypropionic acid) is a biodegradable polymer. [7] The method combines the high-molecular weight and control aspects of ring-opening polymerization with the commercial availability of the beta hydroxy acid, 3-hydroxypropionic acid which is abbreviated as 3-HP.
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 . The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called ...