C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids
Abstract
We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion (C–IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. In addition, we observe much faster convergence within C–IBI compared to IBI. To validate the robustness, we apply C–IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.
- Authors:
-
- Max-Planck Institut fur Polymerforschung, Ackermannweg, Mainz (Germany); Univ. Federal do Rio Grande do Sul, Porto Alegre (Brazil)
- Max-Planck Institut fur Polymerforschung, Ackermannweg, Mainz (Germany)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1260415
- Report Number(s):
- LA-UR-15-28326
Journal ID: ISSN 0021-9606; JCPSA6
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 144; Journal Issue: 17; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; coarse-graining; soft matter; VOTCA; Boltzmann equations; thermodynamic properties; free energy; particle fluctuations; solution thermodynamics
Citation Formats
de Oliveira, Tiago E., Netz, Paulo A., Kremer, Kurt, Junghans, Christoph, and Mukherji, Debashish. C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids. United States: N. p., 2016.
Web. doi:10.1063/1.4947253.
de Oliveira, Tiago E., Netz, Paulo A., Kremer, Kurt, Junghans, Christoph, & Mukherji, Debashish. C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids. United States. https://doi.org/10.1063/1.4947253
de Oliveira, Tiago E., Netz, Paulo A., Kremer, Kurt, Junghans, Christoph, and Mukherji, Debashish. Tue .
"C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids". United States. https://doi.org/10.1063/1.4947253. https://www.osti.gov/servlets/purl/1260415.
@article{osti_1260415,
title = {C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids},
author = {de Oliveira, Tiago E. and Netz, Paulo A. and Kremer, Kurt and Junghans, Christoph and Mukherji, Debashish},
abstractNote = {We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion (C–IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. In addition, we observe much faster convergence within C–IBI compared to IBI. To validate the robustness, we apply C–IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.},
doi = {10.1063/1.4947253},
journal = {Journal of Chemical Physics},
number = 17,
volume = 144,
place = {United States},
year = {Tue May 03 00:00:00 EDT 2016},
month = {Tue May 03 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back
journal, January 2009
- Peter, Christine; Kremer, Kurt
- Soft Matter, Vol. 5, Issue 22
Multiscale simulation of soft matter systems
journal, January 2010
- Peter, Christine; Kremer, Kurt
- Faraday Discuss., Vol. 144
Perspective: Coarse-grained models for biomolecular systems
journal, September 2013
- Noid, W. G.
- The Journal of Chemical Physics, Vol. 139, Issue 9
Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994
- Ercolessi, F.; Adams, J. B.
- Europhysics Letters (EPL), Vol. 26, Issue 8
Multiscale coarse graining of liquid-state systems
journal, October 2005
- Izvekov, Sergei; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 123, Issue 13
Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach
journal, October 1995
- Lyubartsev, Alexander P.; Laaksonen, Aatto
- Physical Review E, Vol. 52, Issue 4
Systematic hierarchical coarse-graining with the inverse Monte Carlo method
journal, December 2015
- Lyubartsev, Alexander P.; Naômé, Aymeric; Vercauteren, Daniel P.
- The Journal of Chemical Physics, Vol. 143, Issue 24
Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates
journal, February 1998
- Tschöp, W.; Kremer, K.; Batoulis, J.
- Acta Polymerica, Vol. 49, Issue 2-3
Simulation of polymer melts. II. From coarse-grained models back to atomistic description
journal, February 1998
- Tschöp, W.; Kremer, K.; Hahn, O.
- Acta Polymerica, Vol. 49, Issue 2-3
Deriving effective mesoscale potentials from atomistic simulations: Mesoscale Potentials from Atomistic Simulations
journal, August 2003
- Reith, Dirk; Pütz, Mathias; Müller-Plathe, Florian
- Journal of Computational Chemistry, Vol. 24, Issue 13
The relative entropy is fundamental to multiscale and inverse thermodynamic problems
journal, October 2008
- Shell, M. Scott
- The Journal of Chemical Physics, Vol. 129, Issue 14
Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations
journal, February 2009
- Harmandaris, Vagelis A.; Kremer, Kurt
- Macromolecules, Vol. 42, Issue 3
Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions
journal, May 2011
- Shen, Jia-Wei; Li, Chunli; van der Vegt, Nico F. A.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 6
A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition
journal, December 2013
- Dalgicdir, Cahit; Sensoy, Ozge; Peter, Christine
- The Journal of Chemical Physics, Vol. 139, Issue 23
Water Modeled As an Intermediate Element between Carbon and Silicon †
journal, April 2009
- Molinero, Valeria; Moore, Emily B.
- The Journal of Physical Chemistry B, Vol. 113, Issue 13
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
journal, July 2007
- Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge
- The Journal of Physical Chemistry B, Vol. 111, Issue 27
Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
journal, January 2009
- Wang, Han; Junghans, Christoph; Kremer, Kurt
- The European Physical Journal E, Vol. 28, Issue 2
Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids
journal, December 2015
- Dunn, Nicholas J. H.; Noid, W. G.
- The Journal of Chemical Physics, Vol. 143, Issue 24
Coil–Globule–Coil Transition of PNIPAm in Aqueous Methanol: Coupling All-Atom Simulations to Semi-Grand Canonical Coarse-Grained Reservoir
journal, November 2013
- Mukherji, Debashish; Kremer, Kurt
- Macromolecules, Vol. 46, Issue 22
Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA
journal, July 2015
- Mashayak, S. Y.; Jochum, Mara N.; Koschke, Konstantin
- PLOS ONE, Vol. 10, Issue 7
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
journal, December 2005
- Praprotnik, Matej; Delle Site, Luigi; Kremer, Kurt
- The Journal of Chemical Physics, Vol. 123, Issue 22
Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
journal, April 2012
- Fritsch, S.; Poblete, S.; Junghans, C.
- Physical Review Letters, Vol. 108, Issue 17
Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation
journal, February 2012
- Mukherji, Debashish; van der Vegt, Nico F. A.; Kremer, Kurt
- Journal of Chemical Theory and Computation, Vol. 8, Issue 2
The Statistical Mechanical Theory of Solutions. I
journal, June 1951
- Kirkwood, John G.; Buff, Frank P.
- The Journal of Chemical Physics, Vol. 19, Issue 6
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach
journal, March 2012
- Mukherji, Debashish; van der Vegt, Nico F. A.; Kremer, Kurt
- Journal of Chemical Theory and Computation, Vol. 8, Issue 10
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
journal, February 2013
- Pronk, Sander; Páll, Szilárd; Schulz, Roland
- Bioinformatics, Vol. 29, Issue 7
A Kirkwood−Buff Derived Force Field for Mixtures of Urea and Water
journal, April 2003
- Weerasinghe, Samantha; Smith, Paul E.
- The Journal of Physical Chemistry B, Vol. 107, Issue 16
The missing term in effective pair potentials
journal, November 1987
- Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
- The Journal of Physical Chemistry, Vol. 91, Issue 24
Principles that Govern the Folding of Protein Chains
journal, July 1973
- Anfinsen, C. B.
- Science, Vol. 181, Issue 4096
Molecular dynamics with coupling to an external bath
journal, October 1984
- Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
- The Journal of Chemical Physics, Vol. 81, Issue 8
A smooth particle mesh Ewald method
journal, November 1995
- Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L.
- The Journal of Chemical Physics, Vol. 103, Issue 19
LINCS: A linear constraint solver for molecular simulations
journal, September 1997
- Hess, Berk; Bekker, Henk; Berendsen, Herman J. C.
- Journal of Computational Chemistry, Vol. 18, Issue 12
Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions
journal, April 2012
- Ganguly, Pritam; Mukherji, Debashish; Junghans, Christoph
- Journal of Chemical Theory and Computation, Vol. 8, Issue 5
Representability and Transferability of Kirkwood–Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems
journal, November 2013
- Ganguly, Pritam; van der Vegt, Nico F. A.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 12
Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions
journal, February 2012
- Mukherjee, Biswaroop; Delle Site, Luigi; Kremer, Kurt
- The Journal of Physical Chemistry B, Vol. 116, Issue 29
Thermodynamics of aqueous urea solutions
journal, January 1967
- Stokes, Rh
- Australian Journal of Chemistry, Vol. 20, Issue 10
Activity and Activity Coefficient of Water in Aqueous Solutions and Their Relationships with Solution Structure Parameters
journal, January 1997
- Miyawaki, Osato; Saito, Akiko; Matsuo, Takeshi
- Bioscience, Biotechnology, and Biochemistry, Vol. 61, Issue 3
Predicting the energetics of osmolyte-induced protein folding/unfolding
journal, October 2005
- Auton, M.; Bolen, D. W.
- Proceedings of the National Academy of Sciences, Vol. 102, Issue 42
VMD: Visual molecular dynamics
journal, February 1996
- Humphrey, William; Dalke, Andrew; Schulten, Klaus
- Journal of Molecular Graphics, Vol. 14, Issue 1
Md Simulation Trajectory And Related Files For Dmpc Bilayer, Högberg Et Al, J.Comp.Chem., 29, 2359 (2008)
dataset, January 2015
- Lyubartsev, Alexander
- Zenodo
Works referencing / citing this record:
Adaptive resolution simulation of oligonucleotides
journal, December 2016
- Netz, Paulo A.; Potestio, Raffaello; Kremer, Kurt
- The Journal of Chemical Physics, Vol. 145, Issue 23
Adversarial-residual-coarse-graining: Applying machine learning theory to systematic molecular coarse-graining
journal, September 2019
- Durumeric, Aleksander E. P.; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 151, Issue 12
Comparison of iterative inverse coarse-graining methods
journal, October 2016
- Rosenberger, David; Hanke, Martin; van der Vegt, Nico F. A.
- The European Physical Journal Special Topics, Vol. 225, Issue 8-9
MARTINI-based Coarse-grained Model for Poly(alpha-peptoid)s
preprint, January 2019
- Gao, Peiyuan; Tartakovsky, Alex
- arXiv