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11.
Debamitra Chakravorty Saravanan Parameswaran Vikash Kumar Dubey Sanjukta Patra 《Applied biochemistry and biotechnology》2012,167(3):439-461
Organic solvent-stable lipases have pronounced impact on industrial economy as they are involved in synthesis by esterification, interesterification, and transesterification. However, very few of such natural lipases have been isolated till date. A study of the recent past provided few pillars to rely on for this work. The three-dimensional structure, inclusive of the surface and active site, of 29 organic solvent-stable lipases was analyzed by subfamily classification and protein solvent molecular docking based on fast Fourier transform correlation approach. The observations revealed that organic solvent stability of lipases is their intrinsic property and unique with respect to each lipase. In this paper, factors like surface distribution of charged, hydrophobic, and neutral residues, interaction of solvents with catalytically immutable residues, and residues interacting with essential water molecules required for lipase activity, synergistically and by mutualism contribute to render a stable lipase organic solvent. The propensity of surface charge in relation to stability in organic solvents by establishing repulsive forces to exclude solvent molecules from interacting with the surface and prohibiting the same from gaining entry to the protein core, thus stabilizing the active conformation, is a new finding. It was also interesting to note that lipases having equivalent surface-exposed positive and negative residues were stable in a wide range of organic solvents, irrespective of their LogP values. 相似文献
12.
The concerned diols (general abbreviation, H(2)L) are catechol (H(2)L(1)) and its 3,5-Bu(t)(2) derivative (H(2)L(2)). Esters of the type VO(xsal)(HL), 2, are obtained by reacting H(2)L with VO(xsal)(H(2)O) or VO(xsal)(OMe)(HOMe), where xsal(2-) is the diionized salicylaldimine of glycine (x = g), L-alanine (x = a), or L-valine (x = v). The reaction of VO(acac)(2) with H(2)L and the salicylaldimine (Hpsal) of 2-picolylamine has furnished VO(psal)(L), 3. In the structures of VO(gsal)(HL(1)), 2a, and VO(vsal)(HL(2)), 2f, the HL(-) ligand is O,O-chelated, the phenolic oxygen lying trans to the oxo oxygen atom. The xsal(2-) coligand has a folded structure and the conformation of 2f is exclusively endo. In both 2a and 2f the phenolic oxygen atom is strongly hydrogen bonded (O...O, 2.60 A) to a carboxylic oxygen atom of a neighboring molecule. In VO(psal)(L(2)).H(2)O, 3b, the diionized diol is O,O-chelated to the metal and the water molecule is hydrogen bonded to a phenoxidic oxygen atom (O.O, 2.84 A). The C-O and C-C distances in the V(diol) fragment reveal that 2 is a pure catecholate and 3 is a catecholate-semiquinonate hybrid. In solution each ester gives rise to a single (51)V NMR signal (no diastereoisomers), which generally shifts downfield with a decrease in the ester LMCT band energy. The V(V)/V(IV) and catecholate-semiquinonate reduction potentials lie near -0.75 and 0.35, and 1.10 and 0.70 V vs SCE for 2 and 3, respectively. Molecular oxygen reacts smoothly with 2 quantitatively furnishing the corresponding o-quinone, and in the presence of H(2)L the reaction becomes catalytic. In contrast, type 3 esters are inert to oxygen. The initial binding of O(2) to 2 is proposed to occur via hydrogen bonding with chelated HL(-). 相似文献
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K.C. Majumdar Randhir Kumar Sinha Santanu Chakravorty 《Journal of Physics and Chemistry of Solids》2009,70(8):1171-915
The miscibility of a rod-shaped (R) and a bent-shaped (BC) compound forming an induced B1 phase is reported. B1 phase is not present in both R and BC in the entire phase sequence. R exhibits partially bilayered smectic Ad phase with cholesteric and TGB while BC shows a B2 phase. It is interesting to show that the B2 phase is totally diminished in low composition (weight%) of BC, B1 phase is induced at lower temperature range (~90-135 °C). A dielectric study is also incorporated to confirm the induction of B1 phase in the binary mixture. 相似文献
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Chakravorty DK Wang B Ucisik MN Merz KM 《Journal of the American Chemical Society》2011,133(48):19330-19333
The periplasmic Cu(+)/Ag(+) chaperone CusF features a novel cation-π interaction between a Cu(+)/Ag(+) ion and Trp44 at the metal binding site. The nature and strength of the Cu(+)/Ag(+)-Trp44 interactions were investigated using computational methodologies. Quantum-mechanical (QM) calculations showed that the Cu(+) and Ag(+) interactions with Trp44 are of similar strength (~14 kcal/mol) and bond order. Quantum-mechanical/molecular-mechanical (QM/MM) calculations showed that Cu(+) binds in a distorted tetrahedral coordination environment in the Trp44Met mutant, which lacks the cation-π interaction. Molecular dynamics (MD) simulations of CusF in the apo and Cu(+)-bound states emphasized the importance of the Cu(+)-Trp44 interaction in protecting Cu(+) from water oxidation. The protein structure does not change over the time scale of hundreds of nanoseconds in the metal-bound state. The metal recognition site exhibits small motions in the apo state but remains largely preorganized toward metal binding. Trp44 remains oriented to form the cation-π interaction in the apo state and faces an energetic penalty to move away from the metal ion. Cu(+) binding quenches the protein's internal motions in regions linked to binding CusB, suggesting that protein motions play an essential role in Cu(+) transfer to CusB. 相似文献
19.
Douglas N. Hales V. Sridharan Abirami Radhakrishnan Satya S. Chakravorty Samia M. Siha 《European Journal of Operational Research》2008
Although Information Technology (IT) solutions improve the collection and validation of operational data, Operations Managers must often rely on self-reported data from workers to make decisions. The problem with this data is that they are subject to intentional manipulation, thus reducing their suitability for decision-making. A method of identifying manipulated data, digital analysis, addresses this problem at low cost. In this paper, we demonstrate how one uses this method in real-world companies to validate self-reported data from line workers. The results of our study suggest that digital analysis estimates the accuracy of employee reported data in operations management, within limited contexts. These findings lead to improved operating performance by providing a tool for practitioners to exclude inaccurate information. 相似文献
20.
Krishna C. Majumdar Buddhadeb Chattopadhyay Santanu Chakravorty Nilasish Pal Randhir Kumar Sinha 《Tetrahedron letters》2008,49(50):7149-7152
The synthesis and characterization of a homologous series of Schiff bases consisting of an N-methyldiphenylamine moiety as the central core is reported, which exhibits smectic A phase and transitions from the partial bilayer SmAd phase to the bilayer SmA2 phase as the temperature is lowered. 相似文献