PMID- 27997210
OWN - NLM
STAT- MEDLINE
DCOM- 20170823
LR  - 20170823
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 13
IP  - 1
DP  - 2017 Jan 10
TI  - Procedure for Transferable Coarse-Grained Models of Aqueous Polysaccharides.
PG  - 223-236
LID - 10.1021/acs.jctc.6b00613 [doi]
AB  - We present a procedure to obtain Coarse-Grained (CG) models for aqueous 
      polysaccharide solutions that are transferable over different degrees of 
      polymerization and different polysaccharide concentrations based on atomistic 
      Molecular Dynamics (MD) simulations. This is achieved by a hybrid procedure 
      combining Boltzmann Inversion (BI) and the Multiscale Coarse-Graining (MS-CG) 
      method. In order to overcome problems that have been previously reported with 
      this approach, namely differences in the aggregation behavior and the end to end 
      distance between the atomistic reference simulation and the coarse-grained 
      simulation, we employ a separation-ansatz and explicit 1-3 and 1-4 nonbonded 
      intramolecular interactions. This allows the use of the model for long 
      polysaccharides. We demonstrate the transferability over both concentration and 
      degrees of polymerization, evaluate the scope for which the coarse-grained model 
      can be applied, and then present a scheme to extend the concentration 
      transferability. In addition, we show that the procedure can be applied to 
      generate a transferable implicit solvent model and demonstrate that it can be 
      used for different atomistic force fields (FFs) as well. The procedure is then 
      applied to derive a coarse-grained model of different hemicellulose 
      polysaccharides. The resulting model is used to demonstrate that branching with 
      monomer side-chains significantly increases the water uptake capacity of the 
      molecules in comparison to linear polysaccharides which is consistent with 
      experimental results.
FAU - Sauter, Jorg
AU  - Sauter J
AD  - Theory and Bio-Systems, Max Planck Institute of Colloids and Interfaces , Potsdam 
      14424, Germany.
FAU - Grafmuller, Andrea
AU  - Grafmuller A
AD  - Theory and Bio-Systems, Max Planck Institute of Colloids and Interfaces , Potsdam 
      14424, Germany.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20161220
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
RN  - 0 (Polysaccharides)
RN  - 059QF0KO0R (Water)
SB  - IM
MH  - *Molecular Dynamics Simulation
MH  - Polysaccharides/*chemistry
MH  - Water/chemistry
EDAT- 2016/12/21 06:00
MHDA- 2017/08/24 06:00
CRDT- 2016/12/21 06:00
PHST- 2016/12/21 06:00 [pubmed]
PHST- 2017/08/24 06:00 [medline]
PHST- 2016/12/21 06:00 [entrez]
AID - 10.1021/acs.jctc.6b00613 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2017 Jan 10;13(1):223-236. doi: 10.1021/acs.jctc.6b00613. 
      Epub 2016 Dec 20.