✦ LIBER ✦

Molecular dynamics simulations of carrabiose

✍ Scribed by K. Ueda; J. W. Brady

Publisher: Wiley (John Wiley & Sons)
Year: 1997
Tongue: English
Weight: 616 KB
Volume: 41
Category: Article
ISSN: 0006-3525
DOI: 10.1002/(sici)1097-0282(199703)41:3<323::aid-bip7>3.0.co;2-u

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✦ Synopsis

Molecular Dynamics Simulations of Carrabiose

,ilcde(wlur mechanics calculatiotr.s have been per/iwmed,/i~r (he disaccharide carrabio.se, one o!' [he repeat t{nil.v{?/ 'fl-carrageenan, as a generai mode/,/i~r the ( 1-4)-linkage in the carragetJnany. .4n adiaha[ic coiltimna[ional energ~tnap ~iw this un.suljtited molecule ~ia.~prepared h~' comt rained energ! minim izat ion and compared to a previous!' reporwd rigid-residue energr map jiv the .sltl(tited mole(wle and 10 a .sitnilar adiahal ic tnap li~r necxarrahiose, the rela[ed (1 ~3)-linked dimer repeal uni! oj'fl-carrageerratr. ,Yiolecidar d)wamic.v .simulation.s (?f[hiv tnolecwle in va~'uoand in an aqueowv ( T1P3P) solution ~w-ecalculated, and the observed mft-(ion.v uere.{inind to be getrerall>'consistent 1~'ith lhe vacuum adiabatic energy map. L'nlike the ca.~e~Jrserted in preri(w.v simulations o/'rreo~arrabimz>,little solvatiotr .shi/i in [he moltwdar cwr~{iwnlat ilm was obset-ved.liw carrabiose. From [he d~watnics, the linkage ~~a.s ob.wrved [o he relu(ivel~. fle.vihle, a.<has been itr{i'rred.tirom e.

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