In the context of integrative modeling with HADDOCK, we recently showed that introducing the MARTINI coarse-grained force field results in a substantial increase (8–30%) in the number of near-native models generated [73]. We also find CG sampling schemes in ATTRACT [74], [75], [76] (...
All initial structures were solvated in a cubic box and ionized as described by Lindorff-Larsen et al.8. MD simulations were performed with ACEMD80on the GPUGRID.net distributed computing network81. The systems were simulated using the CHARMM22*82force field and TIP3P water model83at the temp...
All initial structures were solvated in a cubic box and ionized as described by Lindorff-Larsen et al.8. MD simulations were performed with ACEMD80on the GPUGRID.net distributed computing network81. The systems were simulated using the CHARMM22*82force field and TIP3P water model83at the temp...