Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids
Published 2015 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 24, Pages 243148
Publisher
AIP Publishing
Online
2015-12-16
DOI
10.1063/1.4937383
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Aspects of Asphaltene Aggregation Obtained from Coarse-Grained Molecular Modeling
- (2015) Julio F. Jover et al. ENERGY & FUELS
- Thermodynamic consistency and other challenges in coarse-graining models
- (2015) M. Guenza European Physical Journal-Special Topics
- A generalized-Yvon-Born-Green method for coarse-grained modeling
- (2015) J. F. Rudzinski et al. European Physical Journal-Special Topics
- The impact of resolution upon entropy and information in coarse-grained models
- (2015) Thomas T. Foley et al. JOURNAL OF CHEMICAL PHYSICS
- Dynamic force matching: A method for constructing dynamical coarse-grained models with realistic time dependence
- (2015) Aram Davtyan et al. JOURNAL OF CHEMICAL PHYSICS
- Bottom-Up Coarse-Graining of Peptide Ensembles and Helix–Coil Transitions
- (2015) Joseph F. Rudzinski et al. Journal of Chemical Theory and Computation
- Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters
- (2015) Jacob W. Wagner et al. Journal of Chemical Theory and Computation
- An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale
- (2014) J. McCarty et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of Coarse-Grained Mappings via an Iterative Generalized Yvon–Born–Green Method
- (2014) Joseph F. Rudzinski et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Hidden Scale Invariance in Condensed Matter
- (2014) Jeppe C. Dyre JOURNAL OF PHYSICAL CHEMISTRY B
- Coarse-Graining Methods for Computational Biology
- (2013) Marissa G. Saunders et al. Annual Review of Biophysics
- GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
- (2013) Sander Pronk et al. BIOINFORMATICS
- Perspective on the Martini model
- (2013) Siewert J. Marrink et al. CHEMICAL SOCIETY REVIEWS
- Communication: Pressure fluctuations in isotropic solids and fluids
- (2013) J. P. Wittmer et al. JOURNAL OF CHEMICAL PHYSICS
- Effective potentials for representing polymers in melts as chains of interacting soft particles
- (2013) A. J. Clark et al. JOURNAL OF CHEMICAL PHYSICS
- Fitting coarse-grained distribution functions through an iterative force-matching method
- (2013) Lanyuan Lu et al. JOURNAL OF CHEMICAL PHYSICS
- Shear modulus of simulated glass-forming model systems: Effects of boundary condition, temperature, and sampling time
- (2013) J. P. Wittmer et al. JOURNAL OF CHEMICAL PHYSICS
- Predicting the thermodynamics by using state-dependent interactions
- (2013) Giuseppe D'Adamo et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Coarse-grained models for biomolecular systems
- (2013) W. G. Noid JOURNAL OF CHEMICAL PHYSICS
- Coarse-graining DNA for simulations of DNA nanotechnology
- (2013) Jonathan P. K. Doye et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Coarse-grained methods for polymeric materials: enthalpy- and entropy-driven models
- (2013) Paola Carbone et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The multiscale coarse-graining method. X. Improved algorithms for constructing coarse-grained potentials for molecular systems
- (2012) Avisek Das et al. JOURNAL OF CHEMICAL PHYSICS
- A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties
- (2012) Chia-Chun Fu et al. JOURNAL OF CHEMICAL PHYSICS
- The Role of Many-Body Correlations in Determining Potentials for Coarse-Grained Models of Equilibrium Structure
- (2012) Joseph F. Rudzinski et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A New Multiscale Algorithm and Its Application to Coarse-Grained Peptide Models for Self-Assembly
- (2012) Scott P. Carmichael et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Thermodynamic Consistency between Analytic Integral Equation Theory and Coarse-Grained Molecular Dynamics Simulations of Homopolymer Melts
- (2012) J. McCarty et al. MACROMOLECULES
- On developing coarse-grained models for biomolecular simulation: a review
- (2012) Sereina Riniker et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids
- (2012) A. J. Clark et al. PHYSICAL REVIEW LETTERS
- Systematic coarse-graining methods for soft matter simulations – a review
- (2012) Emiliano Brini et al. Soft Matter
- Coarse-graining entropy, forces, and structures
- (2011) Joseph F. Rudzinski et al. JOURNAL OF CHEMICAL PHYSICS
- Towards an understanding of many-particle effects in hydrophobic association in methane solutions
- (2011) Sergei Izvekov JOURNAL OF CHEMICAL PHYSICS
- The multiscale coarse-graining method. VII. Free energy decomposition of coarse-grained effective potentials
- (2011) Lanyuan Lu et al. JOURNAL OF CHEMICAL PHYSICS
- Generalized-Yvon-Born-Green Model of Toluene
- (2011) Christopher R. Ellis et al. MACROMOLECULAR THEORY AND SIMULATIONS
- Biomolecular modeling and simulation: a field coming of age
- (2011) Tamar Schlick et al. QUARTERLY REVIEWS OF BIOPHYSICS
- Capturing the essence of folding and functions of biomolecules using coarse-grained models
- (2011) Changbong Hyeon et al. Nature Communications
- The multiscale coarse-graining method: Assessing its accuracy and introducing density dependent coarse-grain potentials
- (2010) Sergei Izvekov et al. JOURNAL OF CHEMICAL PHYSICS
- The multiscale coarse-graining method. V. Isothermal-isobaric ensemble
- (2010) Avisek Das et al. JOURNAL OF CHEMICAL PHYSICS
- Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining
- (2010) Lanyuan Lu et al. Journal of Chemical Theory and Computation
- Temperature dependence of coarse-grained potentials for liquid hexane
- (2010) Karim Farah et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
- (2009) Han Wang et al. EUROPEAN PHYSICAL JOURNAL E
- Multiscale simulation of soft matter systems
- (2009) Christine Peter et al. FARADAY DISCUSSIONS
- Mori–Zwanzig formalism as a practical computational tool
- (2009) Carmen Hijón et al. FARADAY DISCUSSIONS
- Systematic coarse-graining of molecular models by the Newton inversion method
- (2009) Alexander Lyubartsev et al. FARADAY DISCUSSIONS
- Inversion of radial distribution functions to pair forces by solving the Yvon–Born–Green equation iteratively
- (2009) Hyung Min Cho et al. JOURNAL OF CHEMICAL PHYSICS
- Pressure-energy correlations in liquids. IV. “Isomorphs” in liquid phase diagrams
- (2009) Nicoletta Gnan et al. JOURNAL OF CHEMICAL PHYSICS
- The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures
- (2009) Vinod Krishna et al. JOURNAL OF CHEMICAL PHYSICS
- Extended ensemble approach for deriving transferable coarse-grained potentials
- (2009) J. W. Mullinax et al. JOURNAL OF CHEMICAL PHYSICS
- Transferable Coarse Grain Nonbonded Interaction Model for Amino Acids
- (2009) Russell DeVane et al. Journal of Chemical Theory and Computation
- Versatile Object-Oriented Toolkit for Coarse-Graining Applications
- (2009) Victor Rühle et al. Journal of Chemical Theory and Computation
- Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition
- (2009) Xavier Periole et al. Journal of Chemical Theory and Computation
- Molecular Renormalization Group Coarse-Graining of Electrolyte Solutions: Application to Aqueous NaCl and KCl
- (2009) Alexey Savelyev et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A Generalized-Yvon−Born−Green Theory for Determining Coarse-Grained Interaction Potentials
- (2009) J. W. Mullinax et al. Journal of Physical Chemistry C
- Mesoscopic Membrane Physics: Concepts, Simulations, and Selected Applications
- (2009) Markus Deserno MACROMOLECULAR RAPID COMMUNICATIONS
- Toy amphiphiles on the computer: What can we learn from generic models?
- (2009) Friederike Schmid MACROMOLECULAR RAPID COMMUNICATIONS
- Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy
- (2009) Aviel Chaimovich et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Multiscale modeling of emergent materials: biological and soft matter
- (2009) Teemu Murtola et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Generalized Yvon-Born-Green Theory for Molecular Systems
- (2009) J. W. Mullinax et al. PHYSICAL REVIEW LETTERS
- The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
- (2008) W. G. Noid et al. JOURNAL OF CHEMICAL PHYSICS
- A novel algorithm for creating coarse-grained, density dependent implicit solvent models
- (2008) Erik C. Allen et al. JOURNAL OF CHEMICAL PHYSICS
- The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
- (2008) W. G. Noid et al. JOURNAL OF CHEMICAL PHYSICS
- The relative entropy is fundamental to multiscale and inverse thermodynamic problems
- (2008) M. Scott Shell JOURNAL OF CHEMICAL PHYSICS
- Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems
- (2008) M. L. Klein et al. SCIENCE
- Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
- (2007) Christoph Junghans et al. Soft Matter
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started