Validating a strategy for molecular dynamics simulations of cyclodextrin inclusion complexes through single-crystal x-ray and NMR experimental data: A case study

Journal of Physical Chemistry B

Volumn 113, Issue 27, 2009, Pages 9110-9122

  Raffaini, Giuseppina ^a   Ganazzoli, Fabio ^a   Malpezzi, Luciana ^a   Fuganti, Claudio ^a   Fronza, Giovanni ^b   Panzeri, Walter ^b   Mele, Andrea ^a  

^a POLITECNICO DI MILANO   (Italy)

^b CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; DYNAMICS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SINGLE CRYSTALS;

APRIORI; AVERAGE ENERGY; CONFORMATIONAL DIFFERENCES; CONTROL SET; ENERGY MINIMIZATION; EXPERIMENTAL DATA; EXPERIMENTAL STUDIES; EXPLICIT SOLVENTS; EXPLICIT WATER; GEOMETRICAL PARAMETERS; GLUCOPYRANOSIDE; GUEST MOLECULES; HOST GUEST COMPLEXES; HOST-GUEST; IMPLICIT SOLVENTS; INCLUSION COMPLEX; INTERMOLECULAR DISTANCE; INTERMOLECULAR INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS; NMR SPECTROSCOPY; PACKING EFFECTS; PAIR DISTRIBUTION FUNCTIONS; POLAR MOIETIES; POSTERIORI; RELATIVE STABILITIES; ROOM TEMPERATURE; SIMULATION PROCEDURES; SIMULATION PROTOCOLS; SINGLE CRYSTAL X-RAY DIFFRACTION; STATISTICAL DISTRIBUTION; X-RAY STRUCTURE;

DISTRIBUTION FUNCTIONS;

EID: 67650045767     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901581e     Document Type: Article

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