Aqueous cation-amide binding: Free energies and IR spectral signatures by ab initio molecular dynamics

Journal of Physical Chemistry Letters

Volumn 5, Issue 13, 2014, Pages 2235-2240

  Pluhařová, Eva ^a   Baer, Marcel D ^b   Mundy, Christopher J ^b   Schmidt, Burkhard ^c   Jungwirth, Pavel ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

calcium; N methylacetamide; peptide bond; sodium; umbrella sampling

Indexed keywords

AMIDES; CALCIUM; POSITIVE IONS; PROTEINS; SODIUM;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; DIFFERENT GEOMETRY; PEPTIDE BONDS; SPECIFIC ION EFFECTS; SPECTRAL SIGNATURE; SPECTROSCOPIC SIGNATURES; UMBRELLA SAMPLING;

MOLECULAR DYNAMICS;

EID: 84903848758     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz500976m     Document Type: Article

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