1,721,062 research outputs found
Effects of the heteroaromatic moiety on spectroscopic properties, pKa and reactivity of azoles: a chemometric study
No full textCONTROL OF ENZYME HYDRATION IN PENICILLIN AMIDASE CATALYSED SYNTHESIS OF AMIDE BOND
No full textPenicillin amidase catalyses the synthesis of amide bond in very high yield (>98%), using equimolar concentrations of the amine and the phenylacetic components. In situ hydrated phosphates were employed for controlling the water activity in a benzene/water system (97:3 v/v), where the water is taken up by the salt with formation of the hydrated species
ACTIVITY OF IMMOBILISED PENICILLIN AMIDASE IN TOLUENE AT CONTROLLED WATER ACTIVITY
No full textJ. MOL. CATAL. B: ENZYMATI
"Classical" and "magnetic" aromaticities as new descriptors for heteroaromatics in QSAR's. PLS prediction of Tetrahymena pyriformis growth inhibition by heteroaromatics
No full text
Multivariate investigation of 1H and 13C NMR shifts od 2- and 3-substituted furans, thiophenes, selenophenes and tellurophenes
No full textHomology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity
No full textQuantitative rationalization of solution and solid-state properties in cobaloximes, RCo(DH)(2)L, as a function of the electronic and steric properties of R
No full textVolsurf computational method applied to the prediction of stability of thermostable enzymes
No full textAn integrated platform for automatic design and screening of virtual mutants based on 3D-QSAR analysis
No full texttAn innovative application of 3D-QSAR methodology to the rational design of enzymes is here reported.The introduction of amidase activity inside the scaffold of lipase B from Candida antarctica (CaLB) wasstudied and 3D-QSAR models were constructed to correlate the structures of a set of CaLB mutants withtheir experimentally measured activities. Properties, like hydrophilicity, hydrophobicity and hydrogenbonding capability of the enzyme active site were computed by means of the GRID method and theoutput was used as molecular descriptors. Correlations with experimental behavior of the catalysts werecalculated by means of partial least square regression (PLS). The analysis of the QSAR model fully exploitsfundamental knowledge while avoiding conceptual biases. Rationales for driving enzyme engineeringare disclosed and a priori evaluation of new virtual candidate mutants becomes feasible. On that respect,the whole procedure for production of virtual mutants and scoring of their activity was automated withina workflow constructed by means of the modeFRONTIER package. The method allows for the automatedconstruction and scoring of each mutant in 2 h on a normal workstation
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