Linear interaction energy approximation for binding affinities of nevirapine and HEPT analogues with HIV-1 reverse transcriptase

Molecular Simulation

Volumn 35, Issue 15, 2009, Pages 1224-1241

  Tavlarakis, Antonios ^a,b   Zhou, Ruhong ^a,c  

^a IBM T J WATSON RESEARCH CENTER   (United States)

^b Carnegie Mellon University ^*  (United States)

^c Columbia University ^*  (United States)

Author keywords

Binding affinity; HIV 1 reverse transciptase; Linear interaction energy; Non nucleoside inhibitors

Indexed keywords

BINDING AFFINITIES; BINDING AFFINITY; BINDING MECHANISMS; BLIND TEST; BORN CONTINUUM SOLVENT MODEL; CLASSICAL FORCE FIELDS; CORRELATION COEFFICIENT; CROSS VALIDATION; ELECTROSTATIC INTERACTIONS; EXPERIMENTAL VALIDATIONS; HIV-1 REVERSE TRANSCIPTASE; HIV-1 REVERSE TRANSCRIPTASE; HIV-1RT; INTERACTION ENERGIES; LEAVE-ONE-OUT; LINEAR INTERACTION ENERGY; NET LOSS; NON-NUCLEOSIDE INHIBITORS; OPTIMAL BINDING; OUT-OF-PLANE; PARTIAL CHARGES; PHENYL RINGS; QUANTUM CHARGES; REASONABLE ACCURACY; RMS ERRORS; SECONDARY AMIDES; SOLVENT ACCESSIBLE SURFACE AREAS; TRAINING SUBSETS; VAN DER WAALS INTERACTIONS;

AMIDES; BINDING SITES; BIOMOLECULES; HOSE FITTINGS; HYDROGEN; HYDROGEN BONDS; LIGANDS; VAN DER WAALS FORCES; VIRUSES;

BINDING ENERGY;

EID: 70449134147     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020902929828     Document Type: Article

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