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51.
Gilbert KM Skawinski WJ Misra M Paris KA Naik NH Buono RA Deutsch HM Venanzi CA 《Journal of computer-aided molecular design》2004,18(11):719-738
Summary Methylphenidate (MP) binds to the cocaine binding site on the dopamine transporter and inhibits reuptake of dopamine, but does not appear to have the same abuse potential as cocaine. This study, part of a comprehensive effort to identify a drug treatment for cocaine abuse, investigates the effect of choice of calculation technique and of solvent model on the conformational potential energy surface (PES) of MP and a rigid methylphenidate (RMP) analogue which exhibits the same dopamine transporter binding affinity as MP. Conformational analysis was carried out by the AM1 and AM1/SM5.4 semiempirical molecular orbital methods, a molecular mechanics method (Tripos force field with the dielectric set equal to that of vacuum or water) and the HF/6-31G* molecular orbital method in vacuum phase. Although all three methods differ somewhat in the local details of the PES, the general trends are the same for neutral and protonated MP. In vacuum phase, protonation has a distinctive effect in decreasing the regions of space available to the local conformational minima. Solvent has little effect on the PES of the neutral molecule and tends to stabilize the protonated species. The random search (RS) conformational analysis technique using the Tripos force field was found to be capable of locating the minima found by the molecular orbital methods using systematic grid search. This suggests that the RS/Tripos force field/vacuum phase protocol is a reasonable choice for locating the local minima of MP. However, the Tripos force field gave significantly larger phenyl ring rotational barriers than the molecular orbital methods for MP and RMP. For both the neutral and protonated cases, all three methods found the phenyl ring rotational barriers for the RMP conformers/invertamers (denoted as cte, tte, and cta) to be: cte, tte> MP > cta. Solvation has negligible effect on the phenyl ring rotational barrier of RMP. The B3LYP/6-31G* density functional method was used to calculate the phenyl ring rotational barrier for neutral MP and gave results very similar to those of the HF/6-31G* method. 相似文献
52.
Dickerson MB Naik RR Stone MO Cai Y Sandhage KH 《Chemical communications (Cambridge, England)》2004,(15):1776-1777
Peptides that promote the rapid, room-temperature precipitation of amorphous germania nanoparticle networks from solution have been identified via use of a combinatorial peptide display library. 相似文献
53.
Using polarization-entangled photons from spontaneous parametric down-conversion, we have implemented Ekert's quantum cryptography protocol. The near-perfect correlations of the photons allow the sharing of a secret key between two parties. The presence of an eavesdropper is continually checked by measuring Bell's inequalities. We investigated several possible eavesdropper strategies, including pseudo-quantum-nondemolition measurements. In all cases, the eavesdropper's presence was readily apparent. We discuss a procedure to increase her detectability. 相似文献
54.
A novel dinucleating pentadentate Schiff base, resulting from the condensation of 2,6-diformyl-p-cresol and N-methyl-indolyl-3-thiohydrazide, and its Zn complex have been prepared and characterized on the basis of elemental
analysis, IR, UV-Visible,1H NMR and13C NMR studies. The ligand is acyclic and consists of a phenolate head unit, with two inbuilt azomethine shoulders and two
indole thiohydrazide arms forming SNONS coordinating sites. NMR and IR spectral studies show that the ligand exists in thioketo
form. Each Zn ion in the dinuclear core is in tetrahedral environment with endogenous phenolate bridging and exogenous acetate
bridging. The zinc complex in DMF exhibits fluorescence. 相似文献
55.
56.
57.
We predict the possibility of observing analogue of the Aharonov-Bohm effect due to long range interaction between spins originating
in the framework of spin gauge theory developed earlier. The effect is predicted for both electrons (fermions) and photons.
Appropriate experimental set-ups are suggested. 相似文献
58.
59.
Banerjee K Dasgupta S Jadhav MR Naik DG Ligon AP Oulkar DP Savant RH Adsule PG 《Journal of AOAC International》2010,93(6):1957-1964
An analytical method is reported for residue analysis of the fungicide meptyldinocap in different fruit matrixes that involves extraction with ethyl acetate, hydrolysis of the residues with ethanolamine, and determination by LC/MS/MS. The method involves extraction of 10 g sample with 10 mL ethyl acetate; evaporation of the ethyl acetate phase to dryness, and subsequent hydrolysis of the residues to 4,6-dinitro-2-(1-methylheptyl) phenol on reaction with 1% ethanolamine. The pH of this hydrolyzed product was neutralized with formic acid and analyzed by LC/MS/MS. The hydrolysis reaction followed pseudo-first-order kinetics, and the reaction product was spectroscopically confirmed as 2-(1-methylheptyl)-4,6-dinitrophenol. The method offered > 80% recoveries at an LOQ of 10 ng/g for grape and mango, 25 ng/g for pomegranate with intralaboratory Horwitz ratio < 0.5, and measurement uncertainties < 10% at LOQ levels. Considering first-order rate kinetics, activation energy, enthalpy of activation, and entropy of activation varied as solvent > mango > grape > pomegranate. Free energy of activation at 298 K was higher than at 280 K and was similar for solvent and three matrixes at both temperatures. 相似文献
60.
Haladhara Naik Guinyun Kim Ashok Goswami Sarbjit Singh Vijay Kumar Manchanda Devesh Raj Srinivasan Ganesan Young Do Oh Hee-Seock Lee Kyung Sook Kim Man-Woo Lee Moo-Hyun Cho In Soo Ko Won Namkung 《Journal of Radioanalytical and Nuclear Chemistry》2010,283(2):439-445
The mass–yield distributions of various fission products have been determined in the 50-, 60- and 70-MeV end point bremsstrahlung induced fission of natPb using off-line γ-ray spectrometric technique in the electron linac at Pohang Accelerator Laboratory, Korea. The mass–yield distributions are symmetric with average mass of 102.34, 102.25 and 102.03 and FWHM of 21, 22 and 23 mass unit, respectively. From the present data and literature data in the 50–85 MeV bremsstrahlung induced fission of 209Bi the following observations were obtained: (i) The average masses of the yield distributions in the 50–85 MeV bremsstrahlung induced fission of natPb and 209Bi are around 102.25 ± 0.25 and 103 ± 0.5, respectively. (ii) The FWHM of the mass–yield distributions increases from about 21 mass units at 50 MeV to 23 mass units at 70–85 MeV, which is explained from the point of increase in multi-chance fission probability with increasing excitation energy. (iii) Within the bremsstrahlung energy range of 50–85 MeV, the role of nuclear structure effect in the mass–yield distribution was observed in the photo-fission of 209Bi, whereas it was not seen in case of natPb. This may be due to the presence of so many isotopes in natPb unlike mono-isotopic 209Bi. 相似文献