PMID- 26589020
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151124
LR  - 20151121
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 9
IP  - 1
DP  - 2013 Jan 8
TI  - Solvent Free Ionic Solution Models from Multiscale Coarse-Graining.
PG  - 172-8
LID - 10.1021/ct3007277 [doi]
AB  - Solvent free models for aqueous ionic solutions are derived using the multiscale 
      coarse-graining (MS-CG) method to obtain many-body potentials of mean force and 
      generalized Langevin equations to propagate the model in time. The resulting 
      models are compared to other implicit solvent models for aqueous NaCl in terms of 
      both sampling efficiency and accuracy. First, the equilibrium structural 
      properties of the models are compared, and then the temperature dependence of the 
      interion potentials of mean force are determined to obtain the pairwise entropy 
      associated with the effective ionic interactions. After validating the 
      equilibrium behavior of the new models, the dynamical properties are investigated 
      using generalized Langevin equation dynamics simulations. The dynamical 
      properties can be put into better agreement with the original atomistic models by 
      introducing an exponential memory kernel to account for the strong coupling 
      between the ions and their water solvation shells.
FAU - Cao, Zhen
AU  - Cao Z
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics, and Computation Institute, University of Chicago, 5735 S Ellis Ave., 
      Chicago, Illinois 60637, United States.
FAU - Dama, James F
AU  - Dama JF
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics, and Computation Institute, University of Chicago, 5735 S Ellis Ave., 
      Chicago, Illinois 60637, United States.
FAU - Lu, Lanyuan
AU  - Lu L
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics, and Computation Institute, University of Chicago, 5735 S Ellis Ave., 
      Chicago, Illinois 60637, United States.
FAU - Voth, Gregory A
AU  - Voth GA
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics, and Computation Institute, University of Chicago, 5735 S Ellis Ave., 
      Chicago, Illinois 60637, United States.
LA  - eng
PT  - Journal Article
DEP - 20121127
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2013/01/08 00:00
MHDA- 2013/01/08 00:01
CRDT- 2015/11/22 06:00
PHST- 2015/11/22 06:00 [entrez]
PHST- 2013/01/08 00:00 [pubmed]
PHST- 2013/01/08 00:01 [medline]
AID - 10.1021/ct3007277 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2013 Jan 8;9(1):172-8. doi: 10.1021/ct3007277. Epub 2012 
      Nov 27.