PMID- 35910114
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220802
IS  - 2470-1343 (Electronic)
IS  - 2470-1343 (Linking)
VI  - 7
IP  - 29
DP  - 2022 Jul 26
TI  - Coarse-Grained Water Model Development for Accurate Dynamics and Structure 
      Prediction.
PG  - 25898-25904
LID - 10.1021/acsomega.2c03857 [doi]
AB  - Several coarse-graining (CG) methods have been combined to develop a CG model of 
      water capable of the accurate prediction of structure and dynamics properties. 
      The multiscale coarse-graining (MS-CG) method based on force matching and the 
      PDF-based coarse-graining method were used for accurate dynamics prediction. The 
      iterative Boltzmann inversion (IBI) method was added for accurate structure 
      representation. The approach is applied to bulk water, and the results show close 
      reproduction of the CG structure when compared with the reference atomistic data. 
      The combination of MS-CG and IBI methods facilitates the development of CG force 
      fields at different temperatures based on a single MS-CG coarse-graining 
      procedure. The dynamic properties of the CG water model closely match those 
      obtained from the reference atomistic system. The general application of this 
      approach to any existing coarse-graining methods is discussed.
CI  - (c) 2022 The Authors. Published by American Chemical Society.
FAU - Markutsya, Sergiy
AU  - Markutsya S
AUID- ORCID: 0000-0002-3452-1782
AD  - Department of Mechanical Engineering, University of Kentucky, Paducah, Kentucky 
      42001, United States.
FAU - Haley, Austin
AU  - Haley A
AD  - Department of Mechanical Engineering, University of Kentucky, Paducah, Kentucky 
      42001, United States.
FAU - Gordon, Mark S
AU  - Gordon MS
AD  - Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 
      50011, United States.
LA  - eng
PT  - Journal Article
DEP - 20220712
PL  - United States
TA  - ACS Omega
JT  - ACS omega
JID - 101691658
PMC - PMC9330847
COIS- The authors declare no competing financial interest.
EDAT- 2022/08/02 06:00
MHDA- 2022/08/02 06:01
PMCR- 2022/07/12
CRDT- 2022/08/01 03:26
PHST- 2022/06/20 00:00 [received]
PHST- 2022/06/30 00:00 [accepted]
PHST- 2022/08/01 03:26 [entrez]
PHST- 2022/08/02 06:00 [pubmed]
PHST- 2022/08/02 06:01 [medline]
PHST- 2022/07/12 00:00 [pmc-release]
AID - 10.1021/acsomega.2c03857 [doi]
PST - epublish
SO  - ACS Omega. 2022 Jul 12;7(29):25898-25904. doi: 10.1021/acsomega.2c03857. 
      eCollection 2022 Jul 26.