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A Multiscale Coarse-Graining Method for Biomolecular Systems
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Multiscale modeling studies for exploring lignocellulosic biomass structure
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Gradient-based methods for multiscale modelling
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Molecular dynamics
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Molecular mechanics and force field
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Intermediates in Protein Folding
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Simulations of colloidal systems
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Nanocomposites: applying MD to determine polymer structure and dynamics in the presence of nanoparticles
inferred← citeshttps://doi.org/10.1016/b978-0-443-13665-8.00004-4openalex-snapshot
Advanced DPD formulations
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Biomolecular force fields: advances in nonstandard amino acid and nucleic acid development
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Future trends in structural biology
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A Review of Coarse-Grained Molecular Dynamics Techniques to Access Extended Spatial and Temporal Scales in Biomolecular Simulations
inferred← citeshttps://doi.org/10.1016/b978-0-444-59440-2.00005-3openalex-snapshot
A Review of Physics-Based Coarse-Grained Potentials for the Simulations of Protein Structure and Dynamics
inferred← citeshttps://doi.org/10.1016/b978-1-78242-228-0.00001-6openalex-snapshot
Multiscale modeling of nanomaterials
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Multiscale (re)modeling of lipid bilayer membranes
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Recent Advances in Transferable Coarse-Grained Modeling of Proteins
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New Strategies for Integrative Dynamic Modeling of Macromolecular Assembly
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Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
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Protein Aggregation and Molecular Crowding
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Calculation of Enzyme Fluctuograms from All-Atom Molecular Dynamics Simulation
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Toward Determining ATPase Mechanism in ABC Transporters
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Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids
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Automation and data-driven design of polymer therapeutics
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Phase behavior and dynamic heterogeneities in lipids: A coarse-grained simulation study of DPPC–DPPE mixtures
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Multiscale simulations of heterogeneous model membranes
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Lipids on the move: Simulations of membrane pores, domains, stalks and curves
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Force Field Development for Lipid Membrane Simulations
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Computational virology: From the inside out
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Permeability across lipid membranes
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Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective
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Predicting ligand binding poses for low-resolution membrane protein models: Perspectives from multiscale simulations
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Design maps for cellular uptake of gene nanovectors by computer simulation
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Computer simulation of the role of protein corona in cellular delivery of nanoparticles
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Peptide Nanopores and Lipid Bilayers: Interactions by Coarse-Grained Molecular-Dynamics Simulations
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Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA
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Interactions Between a Voltage Sensor and a Toxin via Multiscale Simulations
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Atomistic Simulations of Bicelle Mixtures
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Characterizing Protein Energy Landscape by Self-Learning Multiscale Simulations: Application to a Designed β-Hairpin
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A Structurally Relevant Coarse-Grained Model for Cholesterol
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Low Order Physical Multipoles
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Membrane Insertion of a Voltage Sensor Helix
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Accelerating Membrane Insertion of Peripheral Proteins with a Novel Membrane Mimetic Model
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Understanding the Role of Amphipathic Helices in N-BAR Domain Driven Membrane Remodeling
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Protein-Mediated Transformation of Lipid Vesicles into Tubular Networks
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Protein Partitioning into Ordered Membrane Domains: Insights from Simulations
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A multiscale coarse-grained model of the SARS-CoV-2 virion
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New and notable: A multiscale coarse-grained model of the SARS-CoV-2 virion
inferred← citeshttps://doi.org/10.1016/j.bpj.2024.12.030openalex-snapshot
Understanding the coarse-grained free energy landscape of phospholipids and their phase separation
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OpenCafeMol: A coarse-grained biomolecular simulator on GPU with its application to vesicle fusion
inferred← citeshttps://doi.org/10.1016/j.carbpol.2015.04.003openalex-snapshot
A coarse-grain force-field for xylan and its interaction with cellulose
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Advancing plant cell wall modelling: Atomistic insights into cellulose, disordered cellulose, and hemicelluloses – A review
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Computational modeling of membrane trafficking processes: From large molecular assemblies to chemical specificity
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