Free energy calculation of single molecular interaction using Jarzynski's identity method: The case of HIV-1 protease inhibitor system

Acta Mechanica Sinica/Lixue Xuebao

Volumn 28, Issue 3, 2012, Pages 891-903

  Li, De Chang ^a   Ji, Bao Hua ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Free energy calculation; Molecular biomechanics; Molecular dynamics simulation; Single molecular interaction; Steered molecular dynamics

Indexed keywords

BIOMOLECULAR INTERACTIONS; ENERGY LANDSCAPE; FREE ENERGY LANDSCAPE; FREE-ENERGY CALCULATIONS; HIV-1 PROTEASE; HIV-1 PROTEASE INHIBITORS; LIGAND-RECEPTOR; LIGAND-RECEPTOR SYSTEM; MEAN VALUES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR PAIRS; PULLING RATES; STEERED MOLECULAR DYNAMICS; WORK DISTRIBUTION;

BIOMECHANICS; EXPERIMENTS; FREE ENERGY; LIGANDS; LOADING; MOLECULAR DYNAMICS; MOLECULAR INTERACTIONS; MOLECULAR STRUCTURE; VIRUSES;

DISEASES;

EID: 84865499782     PISSN: 05677718     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10409-012-0112-9     Document Type: Article

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