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Article

Quantum computational analysis for drug resistance of HIV‐1 reverse transcriptase to nevirapine through point mutations

19 Aug 2005

Abstract excerpt

Quantum chemical calculation has been carried out to analyze binding interactions of nevirapine to HIV-1 reverse transcriptase (RT) and single point mutants Lys103 --> Asn (K103N) and Tyr181--> Cys (Y181C). In this study, the entire system of HIV-1 RT/nevirapine complex with over 15,000 atoms is explicitly treated by using a recently developed MFCC (molecular fractionation with conjugate caps) approach. Quantum...

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PMID: 16114038
DOI: 10.1002/prot.20578

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