Author/Authors :
Ding، نويسنده , , Vanna Z.Y. and Dawson، نويسنده , , Sean S.H. and Lau، نويسنده , , Lewis W.Y. and Lee، نويسنده , , DongJin R. and Galant، نويسنده , , Natalie J. and Setiadi، نويسنده , , David H. and Jَjلrt، نويسنده , , Balلzs and Szِri، نويسنده , , Milلn and Mucsi، نويسنده , , Zoltلn and Viskolcz، نويسنده , , Béla and Knak Jensen، نويسنده , , Svend J. and Csizmadia، نويسنده , , Imre G.، نويسنده ,
Abstract :
This study reports first principle calculations and molecular mechanics calculations of glutathione and its fragments with the goal of determining whether the conformational nature of this tripeptide can be inferred based on the geometries of its constituents. Although the size of a molecule usually predetermines the applicable computational methodology (i.e., molecular mechanics or first principles), a combinatory approach that utilizes the advantages of both methods is useful to facilitate modelling of large molecular systems.
