PMID- 29481754
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180410
LR  - 20180410
IS  - 1549-9626 (Electronic)
IS  - 1549-9618 (Linking)
VI  - 14
IP  - 4
DP  - 2018 Apr 10
TI  - Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of 
      Interfacial Systems.
PG  - 2180-2197
LID - 10.1021/acs.jctc.7b01173 [doi]
AB  - Interfacial systems are fundamentally important in many processes. However, 
      constructing coarse-grained (CG) models for such systems is a significant 
      challenge due to their inhomogeneous nature. This problem is made worse due to 
      the generally nontransferable nature of the interactions in CG models across 
      different phases. In this paper, we address these challenges by systematically 
      constructing ultra-coarse-grained (UCG) models for interfaces, in which the CG 
      sites are allowed to have internal states. We find that a multiscale 
      coarse-grained (MS-CG) representation of a single CG site model fails to identify 
      the directionality of a molecule and is unable to reproduce the correct phase 
      coexistence for aspherical molecules. In contrast with conventional MS-CG models, 
      the UCG methodology allows chemical and environmental changes to be captured by 
      modulating the interactions between internal states. In this work, we design the 
      internal states to depend on local particle density to distinguish different 
      phases in liquid/vapor or liquid/liquid interfaces. These UCG models are able to 
      capture phase coexistence and recapitulate structures, notably at state points in 
      which the MS-CG method yields poor results. Interestingly, effective pairwise 
      forces and potentials from the UCG models are almost identical to those of the 
      bulk liquids that correspond to each phase, indicating that the UCG approach can 
      provide transferable interactions. This approach is expected to be applicable to 
      other systems that exhibit phase coexistence and also to complex macromolecular 
      systems by modulating interactions based on local density or other order 
      parameters to unravel the complex nature underlying heterogeneous system 
      boundaries.
FAU - Jin, Jaehyeok
AU  - Jin J
AD  - Department of Chemistry , James Franck Institute, and Institute for Biophysical 
      Dynamics The University of Chicago , Chicago , Illinois 60637 , United States.
FAU - Voth, Gregory A
AU  - Voth GA
AUID- ORCID: 0000-0002-3267-6748
AD  - Department of Chemistry , James Franck Institute, and Institute for Biophysical 
      Dynamics The University of Chicago , Chicago , Illinois 60637 , United States.
LA  - eng
PT  - Journal Article
DEP - 20180320
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2018/02/27 06:00
MHDA- 2018/02/27 06:01
CRDT- 2018/02/27 06:00
PHST- 2018/02/27 06:00 [pubmed]
PHST- 2018/02/27 06:01 [medline]
PHST- 2018/02/27 06:00 [entrez]
AID - 10.1021/acs.jctc.7b01173 [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2018 Apr 10;14(4):2180-2197. doi: 10.1021/acs.jctc.7b01173. 
      Epub 2018 Mar 20.