Gaining insight into cell wall cellulose macrofibril organisation by simulating microfibril adsorption

Cellulose

Volumn 22, Issue 6, 2015, Pages 3501-3520

  Oehme, Daniel P ^a   Doblin, Monika S ^b   Wagner, John ^a   Bacic, Antony ^b,d   Downton, Matthew T ^a   Gidley, Michael J ^c  

^a IBM RESEARCH   (United States)

^b UNIVERSITY OF MELBOURNE   (Australia)

^c UNIVERSITY OF QUEENSLAND   (Australia)

^d UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

Adsorption; Cellulose; Macrofibril; Microfibril; Molecular dynamics; Umbrella sampling

Indexed keywords

ADSORPTION; CELLULOSE; CHAINS; DIHEDRAL ANGLE; FREE ENERGY; GLUCOSE; HYDROGEN BONDS; LARGE SCALE SYSTEMS;

CELLULOSE MICROFIBRILS; COMPUTATIONAL TECHNIQUE; CONFORMATIONAL CHANGE; CRYSTALLINE CELLULOSE; MACROFIBRIL; MICROFIBRIL; MOLECULAR DYNAMICS SIMULATIONS; UMBRELLA SAMPLING;

MOLECULAR DYNAMICS;

EID: 84946532519     PISSN: 09690239     EISSN: 1572882X     Source Type: Journal    
DOI: 10.1007/s10570-015-0778-9     Document Type: Article

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