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 ...
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).
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.
In cell biology, protein kinase A (PKA) is a family of serine-threonine kinase [1] whose activity is dependent on cellular levels of cyclic AMP (cAMP). PKA is also known as cAMP-dependent protein kinase (EC 2.7.11.11). PKA has several functions in the cell, including regulation of glycogen, sugar, and lipid metabolism.
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 compound adopts a complex cluster structure (the adjacent picture is a simplified cartoon), and additives that modify the cluster affect the reactivity of the reagent. For example, DMF , DMSO , hexamethylphosphoramide (HMPA), and 18-crown-6 interact with the potassium center, yielding solvent separated ion pairs such as K(DMSO) x + and tert ...
FEP calculations have been used for studying host–guest binding energetics, pKa predictions, solvent effects on reactions, and enzymatic reactions. Other applications are the virtual screening of ligands in drug discovery, in silico mutagenesis studies [2] [3] and antibody affinity maturation. [4]
The ChemSpider database can be updated with user contributions including chemical structure deposition, spectra deposition and user curation. This is a crowdsourcing approach to develop an online chemistry database.