Screening for potential ligands and docking them into the binding sites of proteins is one of the main tasks in computer-aided drug design. Despite the progress in computational power, it remains infeasible to model all the factors involved in molecular recognition, especially when screening databases of more than 100,000 compounds. While ligand flexibility is considered in most approaches, the...

BACKGROUND M2 proton channel of H1N1 influenza A virus is the target protein of anti-flu drugs amantadine and rimantadine. However, the two once powerful adamantane-based drugs lost their 90% bioactivity because of mutations of virus in recent twenty years. The NMR structure of the M2 channel protein determined by Schnell and Chou (Nature, 2008, 451, 591-595) may help people to solve the drug-r...

htlv-1 and hiv-1 are two major causes for severe t-cell leukemia disease and acquired immune deficiency syndrome (aids). htlv-1 protease, a member of aspartic acid protease family, plays important roles in maturation during virus replication cycle. the impairment of these proteases results in uninfectious htlv-1virions.similar to hiv-1protease deliberate mutations that confer drug resistance on...

Computer simulation is an indispensable tool for the design of new VLSI devices. Besides the progress in physical models and computational techniques which has dominated technology computer aided design (TCAD) in the past, purely software-related aspects are attracting increasing attention and will become a crucial issue for future developments in this field.

statement of problem: recent clinical results for zirconia all-ceramic restorations have revealed that the fracture rate 6-15% of the zirconia framework is so low and the core of zirconia has high stability. however, chipping-off fractures of porcelain are the most common reason for failures of zirconia in the fixed partial dentures. objectives: the purpose of this study was to compare the shea...