Relative free energies of binding to thymidylate synthase of 2-and/or 4-thio and/or 5-fluoro analogues of dUMP

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 10, 2003, Pages 699-710

  Jarmuła, Adam ^a   Cieplak, Piotr ^b   Leś, Andrzej ^c   Rode, Wojciech ^a  

^a NENCKI INSTITUTE OF EXPERIMENTAL BIOLOGY   (Poland)

^b ACCELRYS INC   (United States)

^c UNIVERSITY OF WARSAW   (Poland)

Author keywords

2 and or 4 thio analogues of dUMP and 5 fluoro dUMP; 5 fluoro dUMP; Free energy of binding; Free Energy Perturbation; Thymidylate synthase

Indexed keywords

ADDITION REACTIONS; AMINO ACIDS; AROMATIC COMPOUNDS; BINDING ENERGY; ESCHERICHIA COLI; FREE ENERGY; SOLUTIONS;

2- AND/OR 4-THIO ANALOG OF DEOXYURIDINE-5′-MONOPHOSPHATE AND 5-FLUORO-DEOXYURIDINE-5′-MONOPHOSPHATE; 5-FLUORO-DEOXYURIDINE-5′-MONOPHOSPHATE; DEOXYURIDINE; FREE ENERGY OF BINDING; FREE ENERGY PERTURBATION; MONOPHOSPHATES; THYMIDYLATE SYNTHASE;

NUCLEOTIDES;

5,10 METHYLENETETRAHYDROFOLATE REDUCTASE (FADH2); CYSTEINE; DEOXYURIDINE PHOSPHATE; FLOXURIDINE DERIVATIVE; FLUORINE; NUCLEOTIDE; PYRIMIDINE; THIOL; THYMIDYLATE SYNTHASE;

ACCURACY; AQUEOUS SOLUTION; BINDING AFFINITY; BINDING KINETICS; CHEMICAL REACTION; CONTROLLED STUDY; CORRELATION ANALYSIS; COVALENT BOND; DRUG STRUCTURE; ELECTRICITY; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME BINDING; ENZYME MECHANISM; ENZYME SUBSTRATE; ESCHERICHIA COLI; FLUORINATION; MATHEMATICAL COMPUTING; MICHAEL ADDITION; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; REPRODUCIBILITY; REVIEW; SOLVATION; WILD TYPE;

EID: 1542503139     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JCAM.0000017377.07094.2e     Document Type: Review

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