In silico studies of crystalline cellulose and its degradation by enzymes.
In this report, the current state of computational studies on crystalline cellulose is reviewed. The discussion is focused on fully atomistic molecular-dynamics simulations as well as on other computational approaches which are relevant in the context of enzymatic degradation of cellulose. Finally, possible directions and necessary improvements for future computational studies in this challenging research field are summarized.
T-6 and CNLS, Theoretical Division, Los Alamos National Laboratory, MS B258, Los Alamos, NM 87545, USA.
Giovanni
G
Bellesia
Andrea
A
Asztalos
Tongye
T
Shen
Paul
P
Langan
Antonio
A
Redondo
S
S
Gnanakaran
D002480:Cellulase / Q000378:metabolism*; D002482:Cellulose / Q000737:chemistry* / Q000378:metabolism*; D019295:Computational Biology; D018360:Crystallography, X-Ray; D056004:Molecular Dynamics Simulation; D033363:Neutron Diffraction
D002482:Cellulose; D002480:Cellulase