Protein-ligand binding free energy calculation by the Smooth Reaction Path Generation (SRPG) method

Journal of Chemical Information and Modeling

Volumn 49, Issue 8, 2009, Pages 1944-1951

  Fukunishi, Yoshifumi ^a,b   Mitomo, Daisuke ^c   Nakamura, Haruki ^a,d  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b Pharmaceutical Innovation Value Chain   (Japan)

^c Koto ku   (Japan)

^d OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CROWN ETHERS; DISSOCIATION; LIGANDS; MOLECULAR DYNAMICS; PROTEINS; REACTION KINETICS;

18-CROWN-6 ETHERS; BINDING FREE ENERGY; COMPLEX STRUCTURE; FREE ENERGY SURFACE; MOLECULAR DYNAMICS SIMULATION METHODS; PROTEIN INHIBITORS; REALISTIC SYSTEMS; TARGET PROTEINS;

FREE ENERGY;

BIOTIN; CROWN ETHER; LIGAND; PROTEIN; STREPTAVIDIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DRUG ANTAGONISM; METABOLISM; PROTEIN BINDING; THERMODYNAMICS;

BIOTIN; COMPUTER SIMULATION; CROWN ETHERS; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; PROTEINS; STREPTAVIDIN; THERMODYNAMICS;

EID: 69549138254     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci9002156     Document Type: Article

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