ArticleThe Journal of chemical physics2014
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion.
Article in The Journal of chemical physics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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Who cites it
37 citing papers in PubMed.
- Building RNA coarse-grained force fields: Design principles and training strategies.Biophysical journal · 2026Review
- Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields.Journal of chemical information and modeling · 2026Article
- 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
- Interphase-Resolved Performance in PA6/TiOPolymers · 2025Article
- Navigating chemical space: multi-level Bayesian optimization with hierarchical coarse-graining.Chemical science · 2025Article
- Representing Structural Isomer Effects in a Coarse-Grain Model of Poly(Ether Ketone Ketone).Polymers · 2025Article
- Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks.Journal of chemical theory and computation · 2024Article
- The phase behavior of skin-barrier lipids: A combined approach of experiments and simulations.Biophysical journal · 2024Article
- Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining.Chemical science · 2024Article
- Computational Design of Peptides for Biomaterials Applications.ACS applied bio materials · 2024Review
- OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining.The journal of physical chemistry. B · 2023Article
- Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer-Nanoparticle Hybrid Systems.ACS omega · 2022Review
- Using molecular simulation to understand the skin barrier.Progress in lipid research · 2022Review
- Bottom-up Coarse-Graining: Principles and Perspectives.Journal of chemical theory and computation · 2022Review
- Multiscale modeling of thermomechanical properties of stereoregular polymers.Journal of molecular modeling · 2022Article
- Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition.Langmuir : the ACS journal of surfaces and colloids · 2022Article
- Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane-Water Partitioning.Journal of chemical theory and computation · 2021Article
- Dynamically consistent coarse-grain simulation model of chemically specific polymer melts via friction parameterization.The Journal of chemical physics · 2021Article
- Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer.Journal of molecular modeling · 2021Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
In this work, an extension is proposed to the standard iterative Boltzmann inversion (IBI) method used to derive coarse-grained potentials. It is shown that the inclusion of target data from multiple states yields a less state-dependent potential, and is thus better suited to simulate systems over a range of thermodynamic states than the standard IBI method. The inclusion of target data from multiple states forces the algorithm to sample regions of potential phase space that match the radial distribution function at multiple state points, thus producing a derived potential that is more representative of the underlying interactions. It is shown that the algorithm is able to converge to the true potential for a system where the underlying potential is known. It is also shown that potentials derived via the proposed method better predict the behavior of n-alkane chains than those derived via the standard IBI method. Additionally, through the examination of alkane monolayers, it is shown that the relative weight given to each state in the fitting procedure can impact bulk system properties, allowing the potentials to be further tuned in order to match the properties of reference atomistic and/or experimental systems.
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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.