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Sprous DG Lowis DR Leonard JM Heritage T Burkett SN Baker DS Clark RD 《Journal of combinatorial chemistry》2004,6(4):530-539
Products from combinatorial libraries generally share a common core structure that can be exploited to improve the efficiency of virtual high-throughput screening (vHTS). In general, it is more efficient to find a method that scales with the total number of reagents (Sigma growth) rather with the number of products (Pi growth). The OptiDock methodology described herein entails selecting a diverse but representative subset of compounds that span the structural space encompassed by the full library. These compounds are docked individually using the FlexX program (Rarey, M.; Kramer, B.; Lengauer, T.; Klebe, G. J. Mol. Biol. 1995, 251, 470-489) to define distinct docking modes in terms of reference placements for combinatorial core atoms. Thereafter, substituents in R-cores (consisting of the core structure substituted at a single variation site) are docked, keeping the core atoms fixed at the coordinates dictated by each reference placement. Interaction energies are calculated for each docked R-core with respect to the target protein, and energies for whole compounds are calculated by finding the reference core placement for which the sum of corresponding R-core energies is most negative. The use of diverse whole compounds to define binding modes is a key advantage of the protocol over other combinatorial docking programs. As a result, OptiDock returns better-scoring conformers than does serially applied FlexX. OptiDock is also better able to find a viable docked pose for each library member than are other combinatorial approaches. 相似文献
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CM Thaker S Rayaprol Krushna Mavani DS Rana MS Sahasrabudhe SI Patil DG Kuberkar 《Pramana》2002,58(5-6):1035-1039
The effect of simultaneous substitution of a fluctuating cation and a divalent cation in LaMnO3 perovskite modifies the properties of the material to exhibit large valence colossal magnetoresistance (CMR) effect. A good
example of these properties is (La1−2x
Pr
x
Ca
x
)MnO3 (LPCMO) type CMR material. In this communication it is reported that, with the increase in x (for x=0.1, 0.15, 0.2), the T
c varies between 100 and 120 K with improvisation in metal-insulator transition. Interestingly, resistance increases with x from few hundred ohms to few kilo ohms with corresponding decrease in the unit cell volume. The results of the studies using
X-ray diffraction (XRD), electrical resistivity, magnetoresistance and ac susceptibility measurements on LPCMO samples for
understanding the structural, transport and magnetic properties are discussed in detail. 相似文献
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§ 1.Introduction WearegivenkindependentWishartdensitiesofthe (p +q)× (p +q)randomsymmetricpositivedefinitematricesG1,… ,Gktobeg(Gi) =Kexp -12 trR- 1i Gi Gi12 (ni- q-p- 1) ,(1 )wherei=1 ,… ,k,andRidenotesthepopulationcorrelationmatrixofthei thpopulationandKasagenericletterdenote… 相似文献
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S Rayaprol Krushna Mavani CM Thaker DS Rana Keka Chakravorty SK Paranjape M Ramanadham Nilesh A Kulkarni DG Kuberkar 《Pramana》2002,58(5-6):877-880
A new series of mixed oxide superconductors with the stoichiometric composition La2−x
Dy
x
Ca
y
Ba2Cu4+y
O
z
(x=0.0 − 0.5, y=2x) has been studied for structural and superconductiong properties. Our earlier studies on La2−x
(Y/Er)
x
Ca
y
Ba2Cu4+y
O
z
series, show a strong dependence of T
c on hole concentration (p
sh). In the present work, the results of the analysis of the neutron diffraction measurements at room temprerature on x=0.3 and 0.5 samples are reported. It is interesting to know that Ca substitutes for both La and Ba site with concomitant
displacement of La onto Ba site. Superconductivity studies show that maximum T
c is obtained for x=0.5, y=1.0 sample (T
c ∼ 75 K), for La1.5Dy0.5Ca1Ba2Cu5O
z
(La-2125). 相似文献
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