ArticleMolecular simulation2012
Coarse-Grained Molecular Models of Water: A Review.
Article in Molecular simulation, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Multiscale simulation of stratum corneum lipid mixtures: effects of ceramide headgroups on structural organization and hydrogen bonding networks.International journal of pharmaceutics · 2026Article
- New Coarse-Grained Models for Stratum Corneum Ceramides Reveal Headgroup-Dependent Structural Organization.The journal of physical chemistry. B · 2025Article
- Single-Site Local-Density Potentials for the Mesoscopic Representation of Water Based on the SAFT-VR Mie Equation of State.The journal of physical chemistry. B · 2025Article
- The Sphingosine and Phytosphingosine Ceramide Ratio in Lipid Models Forming the Short Periodicity Phase: An Experimental and Molecular Simulation Study.Langmuir : the ACS journal of surfaces and colloids · 2024Article
- Construction of Multiscale Dissipative Particle Dynamics (DPD) Models from Other Coarse-Grained Models.ACS omega · 2024Article
- Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models.The journal of physical chemistry. B · 2023Article
- Assembly and Analysis of Cell-Scale Membrane Envelopes.Journal of chemical information and modeling · 2022Article
- Emergence of Nontrivial Spin Textures in Frustrated Van Der Waals Ferromagnets.Nanomaterials (Basel, Switzerland) · 2021Article
- Renormalization group theory of molecular dynamics.Scientific reports · 2021Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Dissipative particle dynamics model of homogalacturonan based on molecular dynamics simulations.Scientific reports · 2020Article
- A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly.The journal of physical chemistry. B · 2020Article
- From quantum to subcellular scales: multi-scale simulation approaches and the SIRAH force field.Interface focus · 2019Review
- Machine learning coarse grained models for water.Nature communications · 2019Article
- Bayesian selection for coarse-grained models of liquid water.Scientific reports · 2019Article
- On the nature and use of models in network neuroscience.Nature reviews. Neuroscience · 2018Review
- Coarse-grained molecular dynamics simulations of fibrin polymerization: effects of thrombin concentration on fibrin clot structure.Journal of molecular modeling · 2018Article
- Development of a coarse-grained water forcefield via multistate iterative Boltzmann inversion.Foundations of Molecular Modeling and Simulation : select papers from FOMMS 2015. International Conference on Foundations of Molecular Modeling and Simulation (6th : 2015 : Mount Hood, Or.) · 2016Article
- Article
- Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.The journal of physical chemistry. B · 2014Article
Corrections and comments
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2 authors.
Funding
Abstract
Coarse-grained (CG) models have proven to be very effective tools in the study of phenomena or systems that involve large time- and length-scales. By decreasing the degrees of freedom in the system and using softer interactions than seen in atomistic models, larger timesteps can be used and much longer simulation times can be studied. CG simulations are widely used to study systems of biological importance that are beyond the reach of atomistic simulation, necessitating a computationally efficient and accurate CG model for water. In this review, we discuss the methods used for developing CG water models and the relative advantages and disadvantages of the resulting models. In general, CG water models differ with regards to how many waters each CG group or bead represents, whether analytical or tabular potentials have been used to describe the interactions, and how the model incorporates electrostatic interactions. Finally, how the models are parameterized depends on their application, so, while some are fitted to experimental properties such as surface tension and density, others are fitted to radial distribution functions extracted from atomistic simulations.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.