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The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Contrastive Learning of Coarse-Grained Force Fields
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Bottom-up Coarse-Graining: Principles and Perspectives
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Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles
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Scalable Bayesian Uncertainty Quantification for Neural Network Potentials: Promise and Pitfalls
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Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials
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Data-Driven Approach to Coarse-Graining Simple Liquids in Confinement
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Thermodynamic Transferability in Coarse-Grained Force Fields Using Graph Neural Networks
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Changing Your Martini Can Still Give You a Hangover
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Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids
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A Coarse-Grained Simulation Study of the Structures, Energetics, and Dynamics of Linear and Circular DNA with Its Ions
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Predicting the Sensitivity of Multiscale Coarse-Grained Models to their Underlying Fine-Grained Model Parameters
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A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes
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MSBack: Multiscale Backmapping of Highly Coarse-Grained Proteins Using Constrained Diffusion
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Force Field-Driven Backmapping for Multiscale Molecular Dynamics
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Systematic Embedding of All-Atom Reactive Molecular Dynamics into a Coarse-Grained Environment
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Probabilistic Forecasting for Coarse-Grained Molecular Dynamics
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A Direct Method for Incorporating Experimental Data into Multiscale Coarse-Grained Models
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Multiscale Coarse-Graining of Polarizable Models through Force-Matched Dipole Fluctuations
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The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States
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Extended Ensemble Approach to Transferable Potentials for Low-Resolution Coarse-Grained Models of Ionomers
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Accurate Coarse-Graining of Conjugated Organic Molecules in Melts and Thin Films Using Density-Dependent Potentials
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Backmapping of Highly Coarse-Grained Protein Models and Applications to Nanomedicine Designs
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NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment
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Progress toward a Better BOCS: Systematic Coarse-Graining with Local Density Potentials
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Multiscale Coarse-Graining with Effective Polarizabilities: A Fully Bottom-Up Approach
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Ultra-Coarse-Grained Models Allow for an Accurate and Transferable Treatment of Interfacial Systems
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Coarse-Grained Force Field for Imidazolium-Based Ionic Liquids
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Structural Correlations and Percolation in Twisted Perylene Diimides Using a Simple Anisotropic Coarse-Grained Model
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Ultra-Coarse-Grained Liquid State Models with Implicit Hydrogen Bonding
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Graph-Based Approach to Systematic Molecular Coarse-Graining
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Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites
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Multiconfigurational Coarse-Grained Molecular Dynamics
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Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures
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Reactive Coarse-Grained Molecular Dynamics
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Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids
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Coarse-Graining of Imaginary Time Feynman Path Integrals: Inclusion of Intramolecular Interactions and Bottom-up Force-Matching
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Anisotropic Motions of Fibrils Dictated by Their Orientations in the Lamella: A Coarse-Grained Model of a Plant Cell Wall
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Toward a Suite of Coarse-Grained Models for Molecular Simulation of Monoclonal Antibodies and Therapeutic Proteins
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Physical Characterization of Triolein and Implications for Its Role in Lipid Droplet Biogenesis
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Coarse-Grained Dynamically Accurate Simulations of Ionic Liquids: [pyr14][TFSI] and [EMIM][BF4]
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OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining
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Coarse-Graining with Equivariant Neural Networks: A Path Toward Accurate and Data-Efficient Models
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Perturbative Expansion in Reciprocal Space: Bridging Microscopic and Mesoscopic Descriptions of Molecular Interactions
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Insight into the Density-Dependence of Pair Potentials for Predictive Coarse-Grained Models
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Maximum Entropy Theory of Multiscale Coarse-Graining via Matching Thermodynamic Forces: Application to a Molecular Crystal (TATB)
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Hierarchical Framework for Predicting Entropies in Bottom-Up Coarse-Grained Models
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A Tribute to Gregory A. Voth
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Approximation of Anisotropic Pair Potentials Using Multivariate Interpolation
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Bottom-up Coarse-Grained Models of Asymmetric Membranes
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Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Studies
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Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions
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Learning Thermal Response Forces: A Method for Extending the Thermodynamic Transferability of Coarse-Grained Models via Machine-Learning
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Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials
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BOCS: Bottom-up Open-source Coarse-graining Software
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Molecular Origin of Donor- and Acceptor-Rich Domain Formation in Bulk-Heterojunction Solar Cells with an Enhanced Charge Transport Efficiency
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Statistical Mechanical Design Principles for Coarse-Grained Interactions across Different Conformational Free Energy Surfaces
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Understanding Missing Entropy in Coarse-Grained Systems: Addressing Issues of Representability and Transferability
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Energy Renormalization for Coarse-Graining a Biomimetic Copolymer, Poly(catechol-styrene)
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Coarse-Grained Molecular Dynamics Modeling of a Branched Polyetherimide
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Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations
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Coarse-Grained Potentials of Poly(vinyl alcohol)/Graphene Oxide Interfaces
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Temperature Transferable and Thermodynamically Consistent Coarse-Grained Model for Binary Polymer Systems
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Energy-Renormalization for Achieving Temperature Transferable Coarse-Graining of Polymer Dynamics
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Swarm-CG : Automatic Parametrization of Bonded Terms in MARTINI-Based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
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Coarse-Grained Water Model Development for Accurate Dynamics and Structure Prediction
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Understanding and Modeling Polymers: The Challenge of Multiple Scales
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Modeling the Cellulosome Using Multiscale Methods
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Efficient Multistate Reactive Molecular Dynamics Approach Based on Short-Range Effective Potentials
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MSCALE: A General Utility for Multiscale Modeling
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Coarse-Grain Model for Glucose, Cellobiose, and Cellotetraose in Water
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A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils
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Multiscale Modeling Approach toward the Prediction of Viscoelastic Properties of Polymers
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Solvent Free Ionic Solution Models from Multiscale Coarse-Graining
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The Theory of Ultra-Coarse-Graining. 1. General Principles
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PRIMO: A Transferable Coarse-Grained Force Field for Proteins
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Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations
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A Solvent-Mediated Coarse-Grained Model of DNA Derived with the Systematic Newton Inversion Method
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Solvent-Free, Highly Coarse-Grained Models for Charged Lipid Systems
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Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization
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Tunable Coarse Graining for Monte Carlo Simulations of Proteins via Smoothed Energy Tables: Direct and Exchange Simulations
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COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids
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The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation
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High-Resolution Coarse-Grained Modeling Using Oriented Coarse-Grained Sites
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Bottom-Up Coarse-Graining of Peptide Ensembles and Helix–Coil Transitions
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Modeling Sequence-Specific Polymers Using Anisotropic Coarse-Grained Sites Allows Quantitative Comparison with Experiment
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Versatile Object-Oriented Toolkit for Coarse-Graining Applications
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Mixed Resolution Modeling of Interactions in Condensed-Phase Systems
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A Nonradial Coarse-Grained Potential for Proteins Produces Naturally Stable Secondary Structure Elements
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Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining
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Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool
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Structure and Dynamics of the HIV-1 Envelope Protein on the Virion Envelope
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Molecular Dynamics Simulations of Polyglutamine Aggregation Using Solvent-Free Multiscale Coarse-Grained Models
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Coarse-Grained Molecular Dynamics Simulation of DNA Translocation in Chemically Modified Nanopores
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Optimization of Coarse-Grained Interaction Potential: Inside Inherent Limitations of Coarse-Graining Methods
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Exploration of Transferability in Multiscale Coarse-Grained Peptide Models
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Coarse-Grained Modeling of Simple Molecules at Different Resolutions in the Absence of Good Sampling
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Concentration and Temperature Dependences of Polyglutamine Aggregation by Multiscale Coarse-Graining Molecular Dynamics Simulations
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Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions
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The Role of Many-Body Correlations in Determining Potentials for Coarse-Grained Models of Equilibrium Structure
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Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
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Coarse-Grain Model for Natural Cellulose Fibrils in Explicit Water
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Transferability of Coarse-Grained Force Field for nCB Liquid Crystal Systems
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Investigation of Coarse-Grained Mappings via an Iterative Generalized Yvon–Born–Green Method
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Interaction and Aggregation of Charged Platelets in Electrolyte Solutions: A Coarse-Graining Approach
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PSII–LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation
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Peptide Folding Using Multiscale Coarse-Grained Models
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Coarse-Grained Simulations of Rapid Assembly Kinetics for Polystyrene-b-poly(ethylene oxide) Copolymers in Aqueous Solutions
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