Force fields carbohydrates

M.L.C.E. Kouwijzer and P.D.J. Grootenhuis, The CHEAT95 force field a carbohydrate force field in which the Carbohydrate Hydroxyls are represented by Extended Atoms. J. Phys. Chem., 99 (1995) 13426. 

Glennon TM, Merz KM (1997) A carbohydrate force field for AMBER and its application to the study of saccharides to surface adsorption. J Mol Stract Theochem 395-396 157-171... 

The evolution of carbohydrate force fields was driven initially by a need to provide a structural model for NMR data. 

In the following sections, several current and historically relevant carbohydrate force fields or parameter sets are described. Owing to the number of methods. It is impossible to present all of therietails for each method in this article. Rather, an introductory overview, along with appropriate citations, is provided. 

There are numerous force fields and parameter sets available for modeling carbohydrates. Some focus specifically on carbohydrates, while others aim at treating biomolecules in general, and yet others profess to be appropriate for virtually any molecular class. Direct comparisons between force fields are rare and validation of any of the force fields requires extensive and critical comparison with experimental data. Consequently, carbohydrate force fields ate frequently selected on the basis of past familiarity. The advent of convenient graphical modeling interfaces provides a tremendous opportunity to extend carbohydrate modeling to both new users and new molecular systems. Ease of access is not, however, a guarantee of force field suitability. 

AMI Cambridge Structural Database Carbohydrate Force Fields Conformational Analysis 1 Conformational Analysis 2 Conformational Analysis 3 Continuum Solvation Crystal Structure Calculations 1 Crystal Structure Calculations 2 Cyclodextrins Force Fields MM3 Hydrogen Bonding 1 Hydrogen Bonding 2 Hydrogen Bonds Semiempirical Methods Hyperconjugation MNDO Natural Bond Orbital Methods PM3 Solvation Carbohydrates. 

Biological and Organic Molecules Anharmonic Molecular Force Fields Carbocation Force Fields Carbohydrate Force Fields CHARMM The Energy Function and Its Parameterization Force Fields A Brief Introduction Force Fields A General Discussion Force Fields CFF Force Fields MM3 GROMOS Force Field and OPLS Force Fields). The multitudinous issues related to achieving convergence will be discussed below. 

---