A review of advancements in coarse-grained molecular dynamics simulations
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Title
A review of advancements in coarse-grained molecular dynamics simulations
Authors
Keywords
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Journal
MOLECULAR SIMULATION
Volume -, Issue -, Pages 1-18
Publisher
Informa UK Limited
Online
2020-10-12
DOI
10.1080/08927022.2020.1828583
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Note: Only part of the references are listed.- Machine Learning for Molecular Simulation
- (2020) Frank Noé et al. Annual Review of Physical Chemistry
- Linker-Regulated H2S Release from Aromatic Peptide Amphiphile Hydrogels
- (2020) Kuljeet Kaur et al. BIOMACROMOLECULES
- Coarse-grained modeling of nanocube self-assembly system and transition network analyses
- (2020) Kosuke Imamura et al. CHEMICAL PHYSICS LETTERS
- 100th Anniversary of Macromolecular Science Viewpoint: Modeling and Simulation of Macromolecules with Hydrogen Bonds: Challenges, Successes, and Opportunities
- (2020) Arthi Jayaraman ACS Macro Letters
- Development of Transferable Nonbonded Interactions between Coarse-Grained Hydrocarbon and Water Models
- (2019) Yaxin An et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Machine learning coarse grained models for water
- (2019) Henry Chan et al. Nature Communications
- Backmapping from Multiresolution Coarse-Grained Models to Atomic Structures of Large Biomolecules by Restrained Molecular Dynamics Simulations using Bayesian Inference
- (2019) Junhui Peng et al. Journal of Chemical Theory and Computation
- Ultrasmall self-assembly poly(N-isopropylacrylamide-butyl acrylate) (polyNIPAM-BA) thermoresponsive nanoparticles
- (2019) Anna Baranowska-Korczyc et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- Energy renormalization for coarse-graining polymers having different segmental structures
- (2019) Wenjie Xia et al. Science Advances
- Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability
- (2019) Jaehyeok Jin et al. Journal of Physical Chemistry Letters
- Development of an Accurate Coarse-Grained Model of Poly(acrylic acid) in Explicit Solvents
- (2019) Yaxin An et al. MACROMOLECULES
- Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields
- (2019) James L. McDonagh et al. Journal of Chemical Information and Modeling
- Fabrication of nanoparticles from a synthesized peptide amphiphile as a versatile therapeutic cargo for high antiproliferative activity in tumor cells
- (2019) Soumi Das et al. BIOORGANIC CHEMISTRY
- Unraveling the Conformations of Backbone and Side Chains in Thermosensitive Bottlebrush Polymers
- (2019) Karteek K. Bejagam et al. MACROMOLECULES
- Development of Coarse‐Grained Force Field by Combining Multilinear Interpolation Technique and Simplex Algorithm
- (2019) Mingwei Wan et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees
- (2019) Ke Duan et al. MATERIALS & DESIGN
- A structural coarse-grained model for clays using simple iterative Boltzmann inversion
- (2018) Karl Schaettle et al. JOURNAL OF CHEMICAL PHYSICS
- SchNet – A deep learning architecture for molecules and materials
- (2018) K. T. Schütt et al. JOURNAL OF CHEMICAL PHYSICS
- DeePCG: Constructing coarse-grained models via deep neural networks
- (2018) Linfeng Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Energy Renormalization for Coarse-Graining the Dynamics of a Model Glass-Forming Liquid
- (2018) Wenjie Xia et al. JOURNAL OF PHYSICAL CHEMISTRY B
- PSO-Assisted Development of New Transferable Coarse-Grained Water Models
- (2018) Karteek K. Bejagam et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Development of New Transferable Coarse-Grained Models of Hydrocarbons
- (2018) Yaxin An et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Machine Learnt Coarse-Grained Models
- (2018) Karteek K. Bejagam et al. Journal of Physical Chemistry Letters
- Coarse-grained molecular-dynamics simulations of nanoparticle diffusion in polymer nanocomposites
- (2018) I.V. Volgin et al. POLYMER
- Water desorption from a confined biopolymer
- (2018) L. Pradipkanti et al. Soft Matter
- Accuracy, Transferability, and Efficiency of Coarse-Grained Models of Molecular Liquids
- (2018) M. G. Guenza et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Dynamics Simulation and PRISM Theory Study of Assembly in Solutions of Amphiphilic Bottlebrush Block Copolymers
- (2018) Ivan Lyubimov et al. MACROMOLECULES
- Machine-Learning Enabled New Insights into the Coil-to-Globule Transition of Thermosensitive Polymers Using a Coarse-Grained Model
- (2018) Karteek K. Bejagam et al. Journal of Physical Chemistry Letters
- Coarse-grained simulations of cis- and trans-polybutadiene: A bottom-up approach
- (2017) Claire A. Lemarchand et al. JOURNAL OF CHEMICAL PHYSICS
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- (2017) Pavlo O. Dral et al. JOURNAL OF CHEMICAL PHYSICS
- Overcoming the Limitations of the MARTINI Force Field in Simulations of Polysaccharides
- (2017) Philipp S. Schmalhorst et al. Journal of Chemical Theory and Computation
- MD Simulations of Viruslike Particles with Supra CG Solvation Affordable to Desktop Computers
- (2017) Matı́as R. Machado et al. Journal of Chemical Theory and Computation
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- (2017) Tobias Lemke et al. Journal of Chemical Theory and Computation
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- Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics
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- (2017) Martin Brieg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2015) M. Guenza European Physical Journal-Special Topics
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- (2015) Nicholas J. H. Dunn et al. JOURNAL OF CHEMICAL PHYSICS
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- (2015) Aymeric Naômé et al. Journal of Chemical Theory and Computation
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- (2015) Oliwia M. Szklarczyk et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2015) Maxim V. Ivanov et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Insertion Mechanism and Stability of Boron Nitride Nanotubes in Lipid Bilayers
- (2015) Michael Thomas et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Computational Study of Uniaxial Deformations in Silica Aerogel Using a Coarse-Grained Model
- (2015) Carlos A. Ferreiro-Rangel et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes
- (2015) Zhang Jiang et al. NATURE MATERIALS
- Tunable LCST behavior of poly(N-isopropylacrylamide/ionic liquid) copolymers
- (2015) Kamiya Jain et al. Polymer Chemistry
- Quantitative relations between cooperative motion, emergent elasticity, and free volume in model glass-forming polymer materials
- (2015) Beatriz A. Pazmiño Betancourt et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Design and application of implicit solvent models in biomolecular simulations
- (2014) Jens Kleinjung et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method
- (2014) Gregor Deichmann et al. JOURNAL OF CHEMICAL PHYSICS
- Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
- (2014) Timothy C. Moore et al. JOURNAL OF CHEMICAL PHYSICS
- Systematic implicit solvent coarse graining of dimyristoylphosphatidylcholine lipids
- (2014) Alexander Mirzoev et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Paramfit: Automated optimization of force field parameters for molecular dynamics simulations
- (2014) Robin M. Betz et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Automated Optimization of Water–Water Interaction Parameters for a Coarse-Grained Model
- (2014) Joseph C. Fogarty et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A Coarse-Grained Model for Epoxy Molding Compound
- (2014) Shaorui Yang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Simultaneous Iterative Boltzmann Inversion for Coarse-Graining of Polyurea
- (2014) Vipin Agrawal et al. MACROMOLECULES
- Thermoresponsive PNIPAAM bottlebrush polymers with tailored side-chain length and end-group structure
- (2014) Xianyu Li et al. Soft Matter
- A Coarse-Grained DNA Model Parameterized from Atomistic Simulations by Inverse Monte Carlo
- (2014) Nikolay Korolev et al. Polymers
- Coarse-Graining Methods for Computational Biology
- (2013) Marissa G. Saunders et al. Annual Review of Biophysics
- Coarse-graining of proteins based on elastic network models
- (2013) Anton V. Sinitskiy et al. CHEMICAL PHYSICS
- Perspective on the Martini model
- (2013) Siewert J. Marrink et al. CHEMICAL SOCIETY REVIEWS
- Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
- (2013) Ahren W. Jasper et al. COMBUSTION AND FLAME
- Coarse-grain modelling of protein–protein interactions
- (2013) Marc Baaden et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
- Effective potentials for representing polymers in melts as chains of interacting soft particles
- (2013) A. J. Clark et al. JOURNAL OF CHEMICAL PHYSICS
- A stochastic optimization approach to coarse-graining using a relative-entropy framework
- (2013) Ilias Bilionis et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Coarse-grained models for biomolecular systems
- (2013) W. G. Noid JOURNAL OF CHEMICAL PHYSICS
- Molecular Dynamics Studies of Liposomes as Carriers for Photosensitizing Drugs: Development, Validation, and Simulations with a Coarse-Grained Model
- (2013) Joakim P. M. Jämbeck et al. Journal of Chemical Theory and Computation
- Evolutionary Algorithm in the Optimization of a Coarse-Grained Force Field
- (2013) Filip Leonarski et al. Journal of Chemical Theory and Computation
- Improved Angle Potentials for Coarse-Grained Molecular Dynamics Simulations
- (2013) Monica Bulacu et al. Journal of Chemical Theory and Computation
- Electrostatic-Consistent Coarse-Grained Potentials for Molecular Simulations of Proteins
- (2013) Enrico Spiga et al. Journal of Chemical Theory and Computation
- Representability and Transferability of Kirkwood–Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems
- (2013) Pritam Ganguly et al. Journal of Chemical Theory and Computation
- Parameterizing the Morse potential for coarse-grained modeling of blood plasma
- (2013) Na Zhang et al. JOURNAL OF COMPUTATIONAL PHYSICS
- RNA 3D Structure Prediction by Using a Coarse-Grained Model and Experimental Data
- (2013) Zhen Xia et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Atomistic Description of the Folding of a Dimeric Protein
- (2013) Stefano Piana et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Modeling Self-Assembly of Silica/Surfactant Mesostructures in the Templated Synthesis of Nanoporous Solids
- (2013) Germán Pérez-Sánchez et al. LANGMUIR
- A coarse-grained model for polyethylene glycol in bulk water and at a water/air interface
- (2013) Khongvit Prasitnok et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exploring the ability of a multiscale coarse-grained potential to describe the stress-strain response of glassy polystyrene
- (2013) Thomas W. Rosch et al. PHYSICAL REVIEW E
- Thermoresponsive self-assembled polymer colloids in water
- (2013) Sabrina Hocine et al. Soft Matter
- The power of coarse graining in biomolecular simulations
- (2013) Helgi I. Ingólfsson et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Coarse-grained molecular simulations of large biomolecules
- (2012) Shoji Takada CURRENT OPINION IN STRUCTURAL BIOLOGY
- Modeling sickle hemoglobin fibers as one chain of coarse-grained particles
- (2012) He Li et al. JOURNAL OF BIOMECHANICS
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- (2012) Avisek Das et al. JOURNAL OF CHEMICAL PHYSICS
- The multiscale coarse-graining method. VIII. Multiresolution hierarchical basis functions and basis function selection in the construction of coarse-grained force fields
- (2012) Avisek Das et al. JOURNAL OF CHEMICAL PHYSICS
- Local variation of fragility and glass transition temperature of ultra-thin supported polymer films
- (2012) Paul Z. Hanakata et al. JOURNAL OF CHEMICAL PHYSICS
- The multiscale coarse-graining method. IX. A general method for construction of three body coarse-grained force fields
- (2012) Avisek Das et al. JOURNAL OF CHEMICAL PHYSICS
- Chemically transferable coarse-grained potentials from conditional reversible work calculations
- (2012) E. Brini et al. JOURNAL OF CHEMICAL PHYSICS
- Modeling the Self-Assembly and Stability of DHPC Micelles Using Atomic Resolution and Coarse Grained MD Simulations
- (2012) Johan F. Kraft et al. Journal of Chemical Theory and Computation
- Mesoscale analysis of segmental dynamics in microphase-segregated polyurea
- (2012) M. Grujicic et al. JOURNAL OF MATERIALS SCIENCE
- Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials
- (2012) Peijun Xu et al. JOURNAL OF MOLECULAR MODELING
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- (2012) Li Deng et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2012) Sanket A. Deshmukh et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2012) Chueh Liu et al. LANGMUIR
- Modeling the Self-Assembly of Peptide Amphiphiles into Fibers Using Coarse-Grained Molecular Dynamics
- (2012) One-Sun Lee et al. NANO LETTERS
- The effects of topically applied polyNIPAM-based nanogels and their monomers on skin cyclooxygenase expression,ex vivo
- (2012) Nor H Abu Samah et al. Nanotoxicology
- Thermodynamic Consistency in Variable-Level Coarse Graining of Polymeric Liquids
- (2012) A. J. Clark et al. PHYSICAL REVIEW LETTERS
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- (2012) Pilar Brocos et al. Soft Matter
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- (2012) Shihu Wang et al. Soft Matter
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- (2012) Beatriz A. Pazmiño Betancourt et al. Soft Matter
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- (2012) Emiliano Brini et al. Soft Matter
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- (2011) David Kauzlarić et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Sereina Riniker et al. JOURNAL OF CHEMICAL PHYSICS
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- (2011) Pim W. J. M. Frederix et al. Journal of Physical Chemistry Letters
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- (2011) Ozge Engin et al. MACROMOLECULAR THEORY AND SIMULATIONS
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- (2011) Emiliano Brini et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2008) M. Scott Shell JOURNAL OF CHEMICAL PHYSICS
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- (2008) Luca Monticelli et al. Journal of Chemical Theory and Computation
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- (2008) Patrick Ilg PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
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- (2008) Shugo Yasuda et al. PHYSICS OF FLUIDS
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- (2008) S. Baoukina et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2008) Christine Peter et al. Soft Matter
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