Rapidly calculated DFT relaxed iso-potential maps: β-cellobiose

Cellulose

Volumn 18, Issue 4, 2011, Pages 859-887

  Schnupf, U ^a   Momany, F A ^b  

^a Department of Obstetrics Gynecology   (United States)

^b NATIONAL CENTER FOR AGRICULTURAL UTILIZATION RESEARCH   (United States)

Author keywords

6 31+G* 4 31G; Cellobiose; COSMO; DFT; Iso potential maps

Indexed keywords

BASIS SETS; CARBON ATOMS; CELLOBIOSE; COMPUTER RESOURCES; CONFORMATIONAL STATE; COSMO; DFT; ENERGY MINIMA; GLYCOSIDIC BOND; HYDRATION ENERGIES; HYDROXYMETHYL ROTAMERS; IMPLICIT SOLVENTS; INTERNAL COORDINATES; ISO-POTENTIAL MAPS; MINIMUM ENERGY; ROTAMERS;

DIHEDRAL ANGLE; HYDRATION; METHANOL;

SOLVENTS;

EID: 79960085673     PISSN: 09690239     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10570-011-9537-8     Document Type: Article

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