Simulation of the first hydration shell of nucleosides D4T and thymidine: Structures obtained using MP2 and DFT methods

Journal of Physical Chemistry B

Volumn 113, Issue 8, 2009, Pages 2458-2476

  Palafox, M Alcolea ^a,b   Iza, N ^a,b   De La Fuente, M ^a,b   Navarro, R ^a,b  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; ELECTRIC NETWORK ANALYSIS; HYDRATES; HYDRATION; HYDROGEN; HYDROGEN BONDS; QUANTUM CHEMISTRY; SHELLS (STRUCTURES);

ATOMIC CHARGES; CLUSTER STRUCTURES; CP-CORRECTED; DFT METHODS; EXPLICIT WATERS; FIRST HYDRATION SHELLS; INTERACTION ENERGIES; INTERMOLECULAR DISTANCES; LITERATURE DATUM; NUCLEOSIDE ANALOGUES; POLARIZED CONTINUUM MODELS; QUANTUM-CHEMICAL METHODS; SOLVENT EFFECTS; STABLE CONFORMERS; STAVUDINE; STRUCTURE AND ENERGETICS; THEORETICAL STUDIES; VARIABLE NUMBERS; WATER MOLECULES;

MOLECULES;

EID: 65249145274     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp806684v     Document Type: Article

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