COSMO-RS calculations of partition coefficients: Different tools for conformational search

Chemical Engineering and Technology

Volumn 32, Issue 6, 2009, Pages 977-986

  Buggert, Matthias ^a   Cadena, Cesar ^b   Mokrushina, Liudmila ^a   Smirnova, Irina ^c   Maginn, Edward J ^b   Arlt, Wolfgang ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b University of Notre Dame   (United States)

^c HAMBURG UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Conformation; COSMO RS; Drug; Molecular dynamics; Octanol water and micelle water partition coefficients

Indexed keywords

AQUEOUS SOLUTIONS; CONFORMATION ANALYSIS; CONFORMATIONAL ANALYSIS; CONFORMATIONAL SEARCH; COSMO-RS; DRUG; EXPERIMENTAL DATA; HOMOLOGOUS SERIES; IN-VACUUM; LIFE-SCIENCES; LITERATURE DATA; MOLECULAR DYNAMICS SIMULATIONS; N-OCTANOL; OCTANOL/WATER AND MICELLE/WATER PARTITION COEFFICIENTS; OCTANOL/WATER PARTITION COEFFICIENT; PARTITION COEFFICIENT; PENICILLIN G; QUALITY OF PREDICTIONS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; QUANTUM MECHANICS; RELATED SYSTEMS; TRITON X-100; WATER PARTITIONING;

ALCOHOLS; DRUG PRODUCTS; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; PARTITIONS (BUILDING); PHASE EQUILIBRIA; QUANTUM THEORY; RAPID SOLIDIFICATION; SEWAGE TREATMENT PLANTS; SULFUR COMPOUNDS; SURFACE ACTIVE AGENTS; WATER ANALYSIS;

CONFORMATIONS;

EID: 69649106166     PISSN: 09307516     EISSN: 15214125     Source Type: Journal    
DOI: 10.1002/ceat.200800654     Document Type: Article

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