Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 1, 1996, Pages 23-30

  Rao, B G ^a   Kim, E E ^a   Murcko, M A ^a  

^a VERTEX PHARMACEUTICALS   (United States)

Author keywords

AMBER; Continuum solvation methods; Force field; HIV 1 protease inhibitor; Hydrogen bonding; N,N dialkyl benzene sulfonamides; Structure based drug design

Indexed keywords

BENZENE; BINDING ENERGY; BIOCHEMISTRY; CALCULATIONS; FREE ENERGY; PERTURBATION TECHNIQUES; SOLVATION; SULFUR COMPOUNDS;

BINDING FREE ENERGY; CONTINUUM SOLVATION METHOD; CONTINUUM SOLVATIONS; FORCEFIELDS; FREE-ENERGY DIFFERENCE; HIV-1 PROTEASE INHIBITORS; N,N-DIALKYL BENZENE SULPHONAMIDE; SOLVATION FREE ENERGIES; STRUCTURE BASED DRUG DESIGNS; SULPHONAMIDES;

HYDROGEN BONDS;

AMPRENAVIR; CARBAMIC ACID DERIVATIVE; PROTEINASE; PROTEINASE INHIBITOR; SOLVENT; SULFONAMIDE; WATER;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER PROGRAM; COMPUTER SIMULATION; THERMODYNAMICS;

BINDING SITES; CARBAMATES; COMPUTER SIMULATION; HIV PROTEASE; HIV PROTEASE INHIBITORS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; SOFTWARE; SOLVENTS; SULFONAMIDES; THERMODYNAMICS; WATER;

EID: 0030078277     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00124462     Document Type: Article

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