A polarizable force field for computing the infrared spectra of the polypeptide backbone

Journal of Physical Chemistry B

Volumn 112, Issue 39, 2008, Pages 12217-12230

  Schultheis, Verena ^a   Reichold, Rudolf ^a   Schropp, Bernhard ^a   Tavan, Paul ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; AMINES; BIOPOLYMERS; BOND STRENGTH (CHEMICAL); CHEMICAL BONDS; CODES (SYMBOLS); DECODING; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD EFFECTS; ELECTRIC FIELDS; ELECTROMAGNETIC WAVE POLARIZATION; FOURIER ANALYSIS; FOURIER TRANSFORMS; METHOD OF MOMENTS; MOLECULAR MECHANICS; POLYMERS; POLYPEPTIDES; PROBABILITY DENSITY FUNCTION; PROTEINS; QUANTUM CHEMISTRY; SOLUTIONS; SULFUR COMPOUNDS; SUPRAMOLECULAR CHEMISTRY;

ACCURATE; AMIDE BANDS; AMIDE GROUPS; AQUEOUS SOLUTIONS; COMPUTING; COUPLED VIBRATIONS; DFT CALCULATIONS; DIPOLE COUPLINGS; ELECTROSTATIC SIGNATURES; EXTENDING; EXTERNAL ELECTRIC FIELDS; FIELD STRENGTHS; FORCE CONSTANTS; FORCE FIELDS; FOURIER TRANSFORMATIONS; GAS PHASES; INFRARED; INFRARED SPECTRUM; IR-SPECTRA; MD SIMULATIONS; MM FORCE FIELDS; MODEL MOLECULES; MODELING; MOLECULAR COMPONENTS; POLARIZABLE FORCE FIELDS; POLYPEPTIDE BACKBONES; PROOF OF PRINCIPLES; QUANTUM MECHANICAL METHODS; SIMPLIFIED MODELS; SOLVATOCHROMIC EFFECTS; TIME DEPENDENCES; TYPE II;

INFRARED SPECTROSCOPY;

EID: 54249170153     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8013767     Document Type: Article

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