Modeling the tetraphenylalanine-PEG hybrid amphiphile: From DFT calculations on the peptide to molecular dynamics simulations on the conjugate

Journal of Physical Chemistry B

Volumn 115, Issue 28, 2011, Pages 8937-8946

  Zanuy, David ^a   Hamley, Ian W ^b   Alemán, Carlos ^a  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UNIVERSITY OF READING   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; AMINO ACIDS; AMPHIPHILES; ETHYLENE; GLYCOLS; HYDROPHOBICITY; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; POLYETHYLENE GLYCOLS; POLYMERS; QUANTUM THEORY;

AMIDE GROUPS; AROMATIC RINGS; ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; B3LYP/6-31G; CONFORMATIONAL PREFERENCES; CONFORMATIONAL PROPERTIES; DFT CALCULATION; GEOMETRY OPTIMIZATION; HYDRODYNAMIC PROPERTIES; HYDROPHOBIC PEPTIDES; MD SIMULATION; MINIMUM-ENERGY STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; POLAR SOLVENTS; POLYMER CHAINS; POLYMER FRAGMENTS; QUANTUM-MECHANICAL CALCULATION; SEARCH PROCEDURES; SIDE-CHAIN INTERACTIONS;

PEPTIDES;

EID: 79960358653     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2031187     Document Type: Article

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