Sentence examples for molecular modeling analysis from inspiring English sources
Our molecular modeling analysis demonstrates that ZINC33264777 has ideal characteristics a potent beta lactamase CTX-M-9 inhibitor.
Noticeably, compound 4a showed the strongest activity against H5N1 among these compounds, and the molecular modeling analysis also suggested that this compound might target to HA2 protein.
The molecular modeling analysis is in agreement with the NMR titrations performed in this investigation indicating that ruthenium complexes are actually characterized by a mixed binding mode.
The novel nAChR ligands 5-15 were planned following a molecular modeling analysis which suggested the replacement of the pyridine ring of 2 with a 3-substituted benzene ring as a means to gain selectivity for the α3β4 nAChR subtype.
Furthermore, molecular modeling analysis showed that both Cg-BPIs are similar to a highly extended boomerang like shape of human BPI, consisting of an N- and C-terminal barrel and a central β-sheet.
A molecular modeling analysis, performed to compare the conformation and electronic properties of compounds A and D, offers a rational explanation for the gain of chemical stability of the indolocarbazole derivative D. The data provide important information for the rational design of antitumor indolocarbazole derivatives.
AVD, avidin protein; AVD, avidin gene; AVR; avidin-related protein; AVR, gene coding for avidin like protein; BBP, biotin binding protein; BBP, gene coding for biotin-binding protein; CR1, chicken repeat 1; pI, isoelectric point EAN did molecular modelling analysis.
Luscus is a novel program for molecular modelling and analysis of results from quantum-chemical program packages.
Both commercial and public domain software for sequence analysis, molecular modeling and mathematical and statistical analysis are available at this facility.
By visualization of KA and HQ in the active site of TyrBm crystals, together with molecular modeling, binding constant analysis and kinetic experiments, we have elucidated their mechanisms of inhibition, which was ambiguous for both inhibitors.
Starting from thienobenzopyran HTS hit 1, co-crystallization, molecular modeling and metabolic analysis were used to design potent and metabolically stable inhibitors of PI3-kinase.
