24 research outputs found
3-Azido-aspartic acid derivatives - orthogonally protected precursors for the stereoselective incorporation of 2,3-diaminosuccinic acid into peptide structures
No full textDrugs and drug-like compounds: Discriminating approved pharmaceuticals from screening-library compounds
No full textCoupling constants again: Experimental restraints in structure refinement
No full textUtilization of coupling constants as restraints in computational structure refinement is reviewed. In addition, we address the effect of conformational averaging and examine different approaches to apply the restraints when the experimental observable is obviously a result of averaging. Here, two different computational methods are compared. The simulation of a single structure with time-dependent restraints produces results very similar to those obtained with the calculation of numerous copies of the molecule (an ensemble of structures) and ensemble averaging. The advantages and disadvantages of the two methods are illustrated with simulations of cyclosporin A, for which 117 NOEs and 62 homo- and heteronuclear coupling constants have been measured. © 1994 ESCOM Science Publishers B.V
Impacto da Assimilação de Dados de Radar em Sistemas Convectivos de Mesoescala: Um Estudo de Caso
No full textSynthesis, Biological Evaluation, QSAR, Molecular Docking and ADMET Studies of N-aryl/N,N-dimethyl Substituted Sulphonamide Derivatives
No full textInvestigation of Binding Characteristics of Phosphoinositide-dependent Kinase-1 (PDK1) Co-crystallized Ligands Through Virtual Pharmacophore Modeling Leading to Novel Anti-PDK1 Hits
No full textSynthesis and Investigation on the Antidiabetic Effect of 3-aryl-1-(5-methylisoxazol-3-ylamino)-1-(4-nitrophenyl) Propan-1-one
No full textComputational Drug Designing and Prediction Of Important Parameters Using in silico Methods- A Review
No full textIdentification of Peptide Binders to Truncated Recombinant Chikungunya Virus Envelope Protein 2 Using Phage Display Technology and Their In Silico Characterization
No full textStructure-based Discovery of Narirutin as a Shikimate kinase Inhibitor with Anti-tubercular Potency
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