Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4′,6-diamidino-2-phenylindole and DNA duplexes in solution

Journal of the American Chemical Society

Volumn 125, Issue 7, 2003, Pages 1759-1769

  Špačková, Nad'a ^a   Cheatham III, Thomas E ^b   Ryjáček, Filip ^c   Lankaš, Filip ^c   Van Meervelt, Luc ^d   Hobza, Pavel ^c   Šponer, Jiří ^a,c  

^a INSTITUTE OF BIOPHYSICS   (Czech Republic)

^b UNIVERSITY OF UTAH   (United States)

^c J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^d UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DRUG PRODUCTS; HYDRATION; MOLECULAR DYNAMICS; SOLVENTS; THERMODYNAMICS;

HYDRATION PATTERNS;

DNA;

4',6 DIAMIDINO 2 PHENYLINDOLE; DOUBLE STRANDED DNA;

ARTICLE; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DNA DRUG COMPLEX; DNA SEQUENCE; HYDRATION; MOLECULAR DYNAMICS; SIMULATION; THERMODYNAMICS;

BINDING SITES; COMPUTER SIMULATION; DNA; DNA ADDUCTS; INDOLES; INTERCALATING AGENTS; MODELS, MOLECULAR; NUCLEIC ACID CONFORMATION; SOLUTIONS; THERMODYNAMICS;

EID: 0037442584     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja025660d     Document Type: Article

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