PMID- 26602507
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151126
LR  - 20151125
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 5
IP  - 12
DP  - 2009 Dec 8
TI  - Mixed Resolution Modeling of Interactions in Condensed-Phase Systems.
PG  - 3232-44
LID - 10.1021/ct900414p [doi]
AB  - A new mixed resolution method is developed for modeling molecular interactions 
      that employs a distance-dependent coupling of atomistic and coarse-grained force 
      fields. In the mixed resolution interaction (MRI) method, detailed atomistic 
      structure is maintained over the whole system. However, the atomistic force field 
      is used for close interparticle separations (called the atomistic zone), while at 
      large separations the coarse-grained forces are "unfolded" into atomistic 
      interactions in a way that reduces the cost of the simulation compared to 
      standard long-range approximations or cutoff schemes. Several variations of the 
      unfolding scheme are described. The method is applied to develop MRI models of 
      bulk TIP3P water, based on one-site multiscale coarse-grained (MS-CG) water 
      potentials located at the molecular centers of either mass or geometry. With a 
      sufficiently large atomistic zone (>0.7 nm), the MRI models provide excellent 
      simulations of the bulk water phase. MRI modeling is further illustrated for 
      liquid methanol with both one- and two-site coarse graining. The MRI water models 
      are then used to simulate aqueous solutions, where the solutes are treated at the 
      atomistic level. It is shown that the MRI treatment significantly alters solute 
      association dynamics if it relies on the MS-CG force fields obtained solely from 
      the bulk phase. Possible modifications of the MRI procedure to improve the 
      transferability of water potentials to heterogeneous systems are, therefore, 
      discussed. The best result is obtained if water molecules within a preselected 
      cutoff distance from the solute are described using only atomistic potentials. As 
      a final example, the MRI method is applied to model a solvated phospholipid 
      bilayer.
FAU - Izvekov, Sergei
AU  - Izvekov S
AD  - Center for Biophysical Modeling and Simulation and Department of Chemistry, 
      University of Utah, 315 South 1400 E., Room 2020, Salt Lake City, Utah 
      84112-0850.
FAU - Voth, Gregory A
AU  - Voth GA
AD  - Center for Biophysical Modeling and Simulation and Department of Chemistry, 
      University of Utah, 315 South 1400 E., Room 2020, Salt Lake City, Utah 
      84112-0850.
LA  - eng
PT  - Journal Article
DEP - 20091103
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2009/12/08 00:00
MHDA- 2009/12/08 00:01
CRDT- 2015/11/26 06:00
PHST- 2015/11/26 06:00 [entrez]
PHST- 2009/12/08 00:00 [pubmed]
PHST- 2009/12/08 00:01 [medline]
AID - 10.1021/ct900414p [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2009 Dec 8;5(12):3232-44. doi: 10.1021/ct900414p. Epub 2009 
      Nov 3.