Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations

0102440 - UOCHB-X 20043301 RIV US eng J - Journal Article
Lepšík, Martin - Kříž, Z. - Havlas, Zdeněk
Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations.
[Účinnost inhibitoru druhé generace HIV-1 proteasy studovaná výpočty molekulové dynamiky a absolutních volných energií.]
Proteins-Structure, Function and Bioinformatics. Roč. 57, - (2004), s. 279-293. ISSN 0887-3585. E-ISSN 1097-0134
R&D Projects: GA MŠMT LN00A032; GA MŠMT LN00A016; GA ČR GA203/00/0828
Institutional research plan: CEZ:AV0Z4055905
Keywords : HIV * inhibitor * resistance
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.429, year: 2004

The binding of QF34 to the wild-type HIV-1 protease is investigated by molecular dynamics simulations and compared to the binding of two inhibitors that are used clinically, saquinavir (SQV) and indinavir (IDV). Analysis of the flexibility of protease residues

Vazba inhibitoru QF34 k divokému typu HIV-1 proteasy je studována výpočty molekulové dynamiky a porovnána s vazbou dvou inhibitorů používaných v klinické praxi - saquinavirem (SQV) a indinavirem (IDV). Analýza flexibility reziduí proteasy
Permanent Link: http://hdl.handle.net/11104/0009791