Global ETD Search
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Showing 1 to 8 of 8 for “"MM-GBSA"”.
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Analysis of the biophysical and in silico exploration of the interaction between small ribonucleoprotein G and the RING finger domain of retinoblastoma binding protein 6 for the identification of protein anti-cancer compounds
… acid) (4FI) was identified and MM/GBSA binding free energy analysis revealed a spontaneous reaction of SNRPG~RING Finger domain in complex with the inhibitor, due to a binding energy of -27.96kcal/mol. Some of the amino acid residues involved in the binding include Val222, Pro101 …
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ScRING finger protein, Mdm2, MdmX, p53, cancer, ubiquitination, drug discovery, ZINC16046951, University of Zululand, South Africa
… been employed to combat cancer development, immunotherapy remains the current hope as a manipulative therapy to provide immune boost, more specificity and effective drug design against cancer (Vanneman and Dranoff, 2012). Really Interesting New Gene (RING) finger protein is a truncated domain …
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DESIGN AND DEVELOPMENT OF RNA-BASED DRUGS USING MOLECULAR DYNAMICS SIMULATIONS AND ARTIFICIAL INTELLIGENCE METHODS
… and binding free energies were estimated using MM/GBSA methods. Additionally, an Active Learning (AL) model was developed to analyze multi-dimensional (1D–4D) molecular descriptors for ligands targeting LC3B. This workflow was adapted and optimized for each target system. The results demonstrate …
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IN SILICO CHARACTERIZATION OF THE RECOGNITION MECHANISM OF RIBOFLAVIN TRANSPORTERS RFVT1, RFVT2, AND RFVT3, AND ORGANIC CATION TRANSPORTERS OCTN1 AND OCTN2
… (SLC22A4/5) e sono specifici per una vasta gamma di cationi organici endogeni ed esogeni. Anche questi trasportatori sono stati osservati essere overespressi nelle cellule tumorali e sono stati identificati come trasportatori di farmaci; quindi, una caratterizzazione approfondita del loro sito …
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Elucidating binding modes of zuonin A enantiomers to JNK1 via in silico methods
… and respiratory diseases and 2) autoimmune, inflammatory, and cancer conditions. Enantiomers of the lignan zuonin A, (-)-zuonin A and (+)-zuonin A, have been shown to bind to JNK isoforms with similar affinity and disrupt protein-protein interactions at JNK's D-recruitment site, making …
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Stereoselectivity, kinetics, and engineering of flavin/deazaflavin oxidoreductases for use in industrial biocatalysis
… stereoselectivity and activity. The IFD and MM-GBSA (Molecular Mechanics Generalized Born Surface Area solvation) energy calculations facilitated predictions of binding poses and binding free energies, which in turn allowed us to rationalize mutational effects and provide further insight into …
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Stereoselectivity, kinetics, and engineering of flavin/deazaflavin oxidoreductases for use in industrial biocatalysis
… stereoselectivity and activity. The IFD and MM-GBSA (Molecular Mechanics Generalized Born Surface Area solvation) energy calculations facilitated predictions of binding poses and binding free energies, which in turn allowed us to rationalize mutational effects and provide further insight into …
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Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
… Mechanics-Generalized Born Surface Area (MM-GBSA) methods were carried out to rescore and validate the binding modes of HIV-1 integrase inhibitors. 3D-QSAR models derived from this study provided detailed insights into the structural requirements for IN inhibition and established …