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Rapid and accurate prediction of binding free energies for saquinavir-bound HIV-1 proteases.
- I. Stoica, S. Sadiq, P. Coveney
- Chemistry, Medicine
- Journal of the American Chemical Society
- 29 January 2008
To explain drug resistance by computer simulations at the molecular level, we first have to assess the accuracy of theoretical predictions. Herein we report an application of the molecular mechanics… Expand
Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases
- S. Sadiq, D. Wright, S. Watson, S. Zasada, I. Stoica, P. Coveney
- Biology, Computer Science
- J. Chem. Inf. Model.
- 19 August 2008
We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease-ligand binding affinities. Expand
Biotechnological Applications of Yarrowia lipolytica CMGB32
Abstract The biosurfactants produced by yeast species belonging to Candida , Rhodotorula and Yarrowia genera present a growing interest due to their applications in food industry, therapeutics,… Expand
Patient-specific simulation as a basis for clinical decision-making
- S. Sadiq, M. Mazzeo, +7 authors P. Coveney
- Computer Science, Medicine
- Philosophical Transactions of the Royal Society A…
- 13 September 2008
Patient-specific medical simulation holds the promise of determining tailored medical treatment based on the characteristics of an individual patient (for example, using a genotypic assay of a sequence of DNA). Expand
Impaired helix 12 dynamics due to proline 892 substitutions in the androgen receptor are associated with complete androgen insensitivity.
Structural studies of the ligand-binding domain (LBD) of several steroid receptors have revealed that the dynamic properties of the C-terminal helix 12 (H12) are the major determinant of the… Expand
Investigation of the utility of selective methyl protonation for determination of membrane protein structures
Polytopic α-helical membrane proteins present one of the final frontiers for protein structural biology, with significant challenges causing severe under-representation in the protein structure… Expand
Assessment the Activity of Some Enzymes and Antibiotic Substances Sensitivity on Pathogenic Bacteria Species
IONELA SARBU1*, TATIANA VASSU1, MARIANA CARMEN CHIFIRIUC2, MARCELA BUCUR2, ILEANA STOICA1, PETRUT STEFANA1, ELENA RUSU3, HORATIU MOLDOVAN3,4, DIANA PELINESCU1 1University of Bucharest, Faculty of… Expand
Comparison of Total DNA Extraction Methods for Microbial Community Form Polluted Soil
Abstract DNA isolation represents the basic and probably the most important step in molecular biology for microbial strains, and even more, for microbial community analyses. Despite the development… Expand
Automated Molecular Simulation Based Binding Affinity Calculator for Ligand‐Bound HIV‐1 Proteases.
Fatty Acids Effect on Lipase and Biosurfactant Induction in Rhodotorula Glutinis CMGB-RG5
Abstract Fatty acids represent important substrates for obtaining microbial lipases and biosurfactants. The yeast strain CMGBRG5 was identified as Rhodotorula glutinis using the BIOLOG MicroLog… Expand