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Preliminary potential energy calculations of cellulose iα crystal structure
Author(s) -
Aabloo Alvo,
French Alfred D.
Publication year - 1994
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.1994.040030115
Subject(s) - cellulose , unit (ring theory) , materials science , crystal (programming language) , energy (signal processing) , energy minimization , hydrogen bond , hydrogen , chemistry , crystallography , thermodynamics , computational chemistry , physics , molecule , mathematics , computer science , organic chemistry , mathematics education , programming language , quantum mechanics
Packing energy calculations were used to evaluate various models of Iα cellulose, based on unit cell dimensions proposed by Sugiyama et al. Both a rigid‐ring method, PLMR, and a full‐optimization molecular mechanics technique, MM3, were used. The model found to be best with both methods was packed “up” (the z coordinate of O5 is greater than that of C5); O6 atoms were in tg positions, forming sheets of hydrogen bonded chains. With the PLMR program, the energy of the best model was almost 3 kcal/mol lower than the second best model. The MM3 studies also showed substantially higher energies for the alternative models. Also, some alternative PLMR models had substantially higher atomic movement during MM3 optimization.