Comparison of Cellulose Iβ Simulations with Three Carbohydrate Force Fields.

摘要: Molecular dynamics simulations of cellulose have recently become more prevalent due to increased interest in renewable energy applications, and many atomistic coarse-grained force fields exist that can be applied cellulose. However, date no systematic comparison between carbohydrate has been conducted for this important system. To end, we present a molecular simulation study hydrated, 36-chain Iβ microfibrils at room temperature with three (CHARMM35, GLYCAM06, Gromos 45a4) up the near-microsecond time scale. Our results indicate each these simulated diverge from crystal structure varying degrees under conditions tested. The CHARMM35 GLYCAM06 eventually result structures similar those observed 500 K same fields, which are consistent experimentally high-temperature behavior I. third field, 45a4, produces significantly different experiment, other two previously reported field using shorter times constrained periodic boundary conditions. For initial hydrogen-bond conformations choice electrostatic scaling factors affect rate structural divergence. suggest dramatically scales convergence properties interest, is design computational studies comparisons experimental data. This highlights further theoretical work required understand small diameter typical plant