Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers

Journal of Molecular Modeling

Volumn 17, Issue 5, 2011, Pages 961-970

  Rode, Joanna E ^a   Dobrowolski, Jan Cz ^a,b   Sadlej, Joanna ^b,c  

^a INDUSTRIAL CHEMISTRY RESEARCH INSTITUTE   (Poland)

^b NATIONAL MEDICINES INSTITUTE   (Poland)

^c UNIVERSITY OF WARSAW   (Poland)

Author keywords

Conformers; DFT; MP2; Phenylisoserine; Zwitterion

Indexed keywords

AMPHOLYTE; BETA AMINO ACID; ISOSERINE; PHENYLISOSERINE; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GAS; HYDROGEN BOND; PRIORITY JOURNAL; SOLUTION AND SOLUBILITY;

ACID-BASE EQUILIBRIUM; ANTINEOPLASTIC AGENTS; DRUG DESIGN; GASES; HUMANS; HYDROGEN BONDING; ISOMERISM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEOPLASMS; PACLITAXEL; QUANTUM THEORY; SERINE; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 79958153925     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0783-8     Document Type: Article

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