On the public citation graph
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
0 signed · 932 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/1097-0134(20010101)42:1<85::aid-prot90>3.0.co;2-3openalex-snapshot
Protein folding simulation with solvent-induced force field: Folding pathway ensemble of three-helix-bundle proteins
inferredcites →https://doi.org/10.1002/1439-7641(20020916)3:9<754::aid-cphc754>3.0.co;2-uopenalex-snapshot
Coarse-Graining in Polymer Simulation: From the Atomistic to the Mesoscopic Scale and Back
inferredcites →https://doi.org/10.1002/aic.10106openalex-snapshot
Equation‐free: The computer‐aided analysis of complex multiscale systems
inferredcites →https://doi.org/10.1002/jcc.20035openalex-snapshot
Development and testing of a general amber force field
inferredcites →https://doi.org/10.1002/jcc.20289openalex-snapshot
Scalable molecular dynamics with NAMD
inferredcites →https://doi.org/10.1007/s00249-005-0005-yopenalex-snapshot
Multiscale modeling of lipids and lipid bilayers
inferredcites →https://doi.org/10.1007/s00249-005-0013-yopenalex-snapshot
Implicit solvent simulation models for biomembranes
inferredcites →https://doi.org/10.1007/s008940100045openalex-snapshot
GROMACS 3.0: a package for molecular simulation and trajectory analysis
inferredcites →https://doi.org/10.1016/0022-2836(76)90004-8openalex-snapshot
A simplified representation of protein conformations for rapid simulation of protein folding
inferredcites →https://doi.org/10.1016/0167-7977(86)90022-5openalex-snapshot
Molecular dynamics simulation of rigid molecules
inferredcites →https://doi.org/10.1016/b978-012267351-1/50006-7openalex-snapshot
Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1016/j.sbi.2005.02.005openalex-snapshot
Coarse-grained models for proteins
inferredcites →https://doi.org/10.1016/j.sbi.2007.03.004openalex-snapshot
Multiscale modeling of biomolecular systems: in serial and in parallel
inferredcites →https://doi.org/10.1016/j.str.2005.11.014openalex-snapshot
Molecular Dynamics Simulations of the Complete Satellite Tobacco Mosaic Virus
inferredcites →https://doi.org/10.1016/s0959-440x(02)00353-6openalex-snapshot
Modeling the lipid component of membranes
inferredcites →https://doi.org/10.1021/ct050300copenalex-snapshot
Multiscale Coarse-Graining of Mixed Phospholipid/Cholesterol Bilayers
inferredcites →https://doi.org/10.1021/jp010238popenalex-snapshot
A Coarse Grain Model for Phospholipid Simulations
inferredcites →https://doi.org/10.1021/jp011637nopenalex-snapshot
Simulations of Phospholipids Using a Coarse Grain Model
inferredcites →https://doi.org/10.1021/jp030844fopenalex-snapshot
Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
inferredcites →https://doi.org/10.1021/jp036508gopenalex-snapshot
Coarse Grained Model for Semiquantitative Lipid Simulations
inferredcites →https://doi.org/10.1021/jp044629qopenalex-snapshot
A Multiscale Coarse-Graining Method for Biomolecular Systems
inferredcites →https://doi.org/10.1021/jp0530496openalex-snapshot
Systematic Coarse-Graining of Nanoparticle Interactions in Molecular Dynamics Simulation
inferredcites →https://doi.org/10.1021/jp0548220openalex-snapshot
Multiscale Coarse-Graining of Ionic Liquids
inferredcites →https://doi.org/10.1021/jp062700hopenalex-snapshot
Mixed Atomistic and Coarse-Grained Molecular Dynamics: Simulation of a Membrane-Bound Ion Channel
inferredcites →https://doi.org/10.1021/jp068549topenalex-snapshot
Multiscale Coarse-Graining and Structural Correlations: Connections to Liquid-State Theory
inferredcites →https://doi.org/10.1021/jp071097fopenalex-snapshot
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
inferredcites →https://doi.org/10.1021/jp973084fopenalex-snapshot
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
inferredcites →https://doi.org/10.1021/ma00145a039openalex-snapshot
Estimation of effective interresidue contact energies from protein crystal structures: quasi-chemical approximation
inferredcites →https://doi.org/10.1021/ma60051a004openalex-snapshot
Geometrical Criteria for Formation of Coiled-Coil Structures of Polypeptide Chains
inferredcites →https://doi.org/10.1021/ma60052a001openalex-snapshot
On the Use of Classical Statistical Mechanics in the Treatment of Polymer Chain Conformation
inferredcites →https://doi.org/10.1038/nature01160openalex-snapshot
Absolute comparison of simulated and experimental protein-folding dynamics
inferredcites →https://doi.org/10.1038/nsb0902-646openalex-snapshot
Molecular dynamics simulations of biomolecules
inferredcites →https://doi.org/10.1063/1.1383989openalex-snapshot
Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
inferredcites →https://doi.org/10.1063/1.1739396openalex-snapshot
Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
inferredcites →https://doi.org/10.1063/1.2038787openalex-snapshot
Multiscale coarse graining of liquid-state systems
inferredcites →https://doi.org/10.1063/1.2360580openalex-snapshot
Modeling real dynamics in the coarse-grained representation of condensed phase systems
inferredcites →https://doi.org/10.1063/1.2408415openalex-snapshot
Smart resolution replica exchange: An efficient algorithm for exploring complex energy landscapes
inferredcites →https://doi.org/10.1063/1.2710252openalex-snapshot
Are many-body electronic polarization effects important in liquid water?
inferredcites →https://doi.org/10.1063/1.2714540openalex-snapshot
A macromolecule in a solvent: Adaptive resolution molecular dynamics simulation
inferredcites →https://doi.org/10.1063/1.2938857openalex-snapshot
The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models
inferredcites →https://doi.org/10.1063/1.438314openalex-snapshot
Flexible vs rigid constraints in statistical mechanics
inferredcites →https://doi.org/10.1063/1.438326openalex-snapshot
Comment on the role of constraints on the conformational structure of n-butane in liquid solvents
inferredcites →https://doi.org/10.1063/1.444728openalex-snapshot
Introduction of Andersen’s demon in the molecular dynamics of systems with constraints
inferredcites →https://doi.org/10.1063/1.469037openalex-snapshot
Accelerated equilibration of polymer melts by time-coarse-graining
inferredcites →https://doi.org/10.1063/1.477419openalex-snapshot
Free energy from constrained molecular dynamics
inferredcites →https://doi.org/10.1063/1.881812openalex-snapshot
Understanding Molecular Simulation: From Algorithms to Applications
inferredcites →https://doi.org/10.1073/pnas.0503456102openalex-snapshot
Simulating movement of tRNA into the ribosome during decoding
inferredcites →https://doi.org/10.1073/pnas.0503732102openalex-snapshot
Allostery of actin filaments: Molecular dynamics simulations and coarse-grained analysis
inferredcites →https://doi.org/10.1073/pnas.0603917103openalex-snapshot
Direct observation of Bin/amphiphysin/Rvs (BAR) domain-induced membrane curvature by means of molecular dynamics simulations
inferredcites →https://doi.org/10.1073/pnas.71.8.3050openalex-snapshot
Classical Statistical Mechanics of Constraints: A Theorem and Application to Polymers
inferredcites →https://doi.org/10.1080/00268970701256696openalex-snapshot
Emerging methods for multiscale simulation of biomolecular systems
inferredcites →https://doi.org/10.1080/08927020600612221openalex-snapshot
The multiscale challenge for biomolecular systems: coarse-grained modeling
inferredcites →https://doi.org/10.1088/0953-8984/14/40/311openalex-snapshot
Beware of density dependent pair potentials
inferredcites →https://doi.org/10.1093/oso/9780198803195.001.0001openalex-snapshot
Computer Simulation of Liquids
inferredcites →https://doi.org/10.1103/physreve.52.3730openalex-snapshot
Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach
inferredcites →https://doi.org/10.1109/mc.2003.1160057openalex-snapshot
Grids, the TeraGrid and beyond
inferredcites →https://doi.org/10.1110/ps.03488704openalex-snapshot
Orientational potentials extracted from protein structures improve native fold recognition
inferredcites →https://doi.org/10.1126/science.1083653openalex-snapshot
Assembly of Cell Regulatory Systems Through Protein Interaction Domains
inferredcites →https://doi.org/10.1126/science.1092586openalex-snapshot
BAR Domains as Sensors of Membrane Curvature: The Amphiphysin BAR Structure
inferredcites →https://doi.org/10.1126/science.283.5398.80openalex-snapshot
Assembly and Analysis of Conical Models for the HIV-1 Core
inferredcites →https://doi.org/10.1126/science.290.5498.1903openalex-snapshot
Screen Savers of the World Unite!
inferredcites →https://doi.org/10.1126/science.293.5533.1235openalex-snapshot
NSF Launches TeraGrid for Academic Research
inferredcites →https://doi.org/10.1137/040604789openalex-snapshot
Multiscale Method for Simulating Protein-DNA Complexes
inferredcites →https://doi.org/10.1529/biophysj.104.040311openalex-snapshot
Transmembrane Peptide-Induced Lipid Sorting and Mechanism of L -to-Inverted Phase Transition Using Coarse-Grain Molecular Dynamics
inferredcites →https://doi.org/10.1529/biophysj.106.094425openalex-snapshot
Coarse-Grained Peptide Modeling Using a Systematic Multiscale Approach
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4676361openalex-extracted
Introducing a Hydrogen-Simplified Force-Matched Coarse Grained Force Field to Explore Larger Spatiotemporal Domains in Molecular Dynamics Models of Bitumen
inferred← citeshttps://doi.org/10.1002/3527600434.eap665openalex-snapshot
Molecular Dynamics Computations for Proteins: A Case Study in Membrane Ion Permeation
inferred← citeshttps://doi.org/10.1002/9780470579831.ch8openalex-snapshot
Coarse‐Grained and Multiscale Simulations of Lipid Bilayers
inferred← citeshttps://doi.org/10.1002/9780470972281.ch9openalex-snapshot
Topics in Materials Design, Temporal Multiscale Problems and Bio‐Materials
inferred← citeshttps://doi.org/10.1002/9781118180396.ch2openalex-snapshot
The Multiscale Coarse‐Graining Method
inferred← citeshttps://doi.org/10.1002/9781118573983.ch4openalex-snapshot
Molecular Modeling of Block Copolymer Self‐Assembly and Micellar Drug Delivery
inferred← citeshttps://doi.org/10.1002/9781118593882.ch5openalex-snapshot
Supramolecular Assembly of Fat Crystal Networks from the Nanoscale to the Mesoscale
inferred← citeshttps://doi.org/10.1002/9781118845226.ch2openalex-snapshot
Force Field Application and Development
inferred← citeshttps://doi.org/10.1002/9781118959602.ch10openalex-snapshot
The Emergence of Simplicity from Complexity
inferred← citeshttps://doi.org/10.1002/9781119290971.ch5openalex-snapshot
COARSE‐GRAINING WITH THE RELATIVE ENTROPY
inferred← citeshttps://doi.org/10.1002/9783527629251.ch10openalex-snapshot
On the Development of State‐Specific Coarse‐Grained Potentials of Water
inferred← citeshttps://doi.org/10.1002/9783527630257.ch7openalex-snapshot
Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond‐Equilibrium Thermodynamics
inferred← citeshttps://doi.org/10.1002/9783527631209.ch54openalex-snapshot
Hierarchical Modeling of Polymeric Systems at Multiple Time and Length Scales
inferred← citeshttps://doi.org/10.1002/9783527631315.ch3openalex-snapshot
Hierarchical Modeling of Polymeric Systems at Multiple Time and Length Scales
inferred← citeshttps://doi.org/10.1002/adma.201103192openalex-snapshot
Nanoparticle Shape Improves Delivery: Rational Coarse Grain Molecular Dynamics (rCG‐MD) of Taxol in Worm‐Like PEG‐PCL Micelles
inferred← citeshttps://doi.org/10.1002/adma.202412005openalex-snapshot
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
inferred← citeshttps://doi.org/10.1002/adts.201800191openalex-snapshot
Molecular Mechanisms of DNA Replication and Repair Machinery: Insights from Microscopic Simulations
inferred← citeshttps://doi.org/10.1002/aenm.202102696openalex-snapshot
Digitalization of Battery Manufacturing: Current Status, Challenges, and Opportunities
inferred← citeshttps://doi.org/10.1002/bip.23269openalex-snapshot
Local and long range potentials for heparin‐protein systems for coarse‐grained simulations
inferred← citeshttps://doi.org/10.1002/cjce.23761openalex-snapshot
MARTINI coarse‐grained model for poly‐ε‐caprolactone in acetone‐water mixtures
inferred← citeshttps://doi.org/10.1002/cphc.201300252openalex-snapshot
Force Distribution Analysis of Mechanochemically Reactive Dimethylcyclobutene
inferred← citeshttps://doi.org/10.1002/cplu.202500267openalex-snapshot
Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives
inferred← citeshttps://doi.org/10.1002/ijch.201400018openalex-snapshot
How Simulations Reveal Dynamics, Disorder, and the Energy Landscapes of Biomolecular Function
inferred← citeshttps://doi.org/10.1002/jcc.22915openalex-snapshot
Multiscale simulation of small peptides: Consistent conformational sampling in atomistic and coarse‐grained models
inferred← citeshttps://doi.org/10.1002/jcc.23076openalex-snapshot
Comparing normal modes across different models and scales: Hessian reduction versus coarse‐graining
inferred← citeshttps://doi.org/10.1002/jcc.23587openalex-snapshot
Identifying essential pairwise interactions in elastic network model using the alpha shape theory
inferred← citeshttps://doi.org/10.1002/jcc.23806openalex-snapshot
STOCK: Structure mapper and online coarse-graining kit for molecular simulations
inferred← citeshttps://doi.org/10.1002/jcc.23874openalex-snapshot
A coarse‐grained MARTINI‐like force field for DNA unzipping in nanopores
inferred← citeshttps://doi.org/10.1002/jcc.24324openalex-snapshot
Model parameters for simulation of physiological lipids
inferred← citeshttps://doi.org/10.1002/jcc.26029openalex-snapshot
TacoxDNA: A user‐friendly web server for simulations of complex DNA structures, from single strands to origami
inferred← citeshttps://doi.org/10.1002/jcc.26429openalex-snapshot
Atomistic detailed free‐energy landscape of intrinsically disordered protein studied by multi‐scale divide‐and‐conquer molecular dynamics simulation
inferred← citeshttps://doi.org/10.1002/marc.202500850openalex-snapshot
Challenges and Opportunities in Machine Learning for Light‐Emitting Polymers
inferred← citeshttps://doi.org/10.1002/mats.201100005openalex-snapshot
A Challenge for Peptide Coarse Graining: Transferability of Fragment‐Based Models
inferred← citeshttps://doi.org/10.1002/mats.201100011openalex-snapshot
Hybrid Approaches to Coarse‐Graining using the VOTCA Package: Liquid Hexane
inferred← citeshttps://doi.org/10.1002/mats.201100022openalex-snapshot
Generalized‐Yvon–Born–Green Model of Toluene
inferred← citeshttps://doi.org/10.1002/mats.202100083openalex-snapshot
A Coarse‐Grained Model for cis‐Polyisoprene: Thermal Expansion and Glass Transition Temperature
inferred← citeshttps://doi.org/10.1002/mats.202500081openalex-snapshot
Bayesian Optimization in Polymer Modeling: From Coarse‐Graining Foundations to Autonomous Inverse Design
inferred← citeshttps://doi.org/10.1002/mgea.70083openalex-snapshot
CGNEP‐MB‐pol: A Single‐Site Coarse‐Grained Machine Learning Potential for Water
inferred← citeshttps://doi.org/10.1002/pol.20210555openalex-snapshot
Chemically specific coarse‐graining of polymers: Methods and prospects
inferred← citeshttps://doi.org/10.1002/polb.23976openalex-snapshot
Prediction of viscoelastic properties with coarse‐grained molecular dynamics and experimental validation for a benchmark polyurea system
inferred← citeshttps://doi.org/10.1002/polb.24789openalex-snapshot
Systematic coarse‐graining of semicrystalline polyethylene
inferred← citeshttps://doi.org/10.1002/prep.201900187openalex-snapshot
Forging of Hierarchical Multiscale Capabilities for Simulation of Energetic Materials
inferred← citeshttps://doi.org/10.1002/prot.24108openalex-snapshot
Coarse grain lipid–protein molecular interactions and diffusion with MsbA flippase
inferred← citeshttps://doi.org/10.1002/wcms.1114openalex-snapshot
Recent successes in coarse‐grained modeling of DNA
inferred← citeshttps://doi.org/10.1002/wcms.1149openalex-snapshot
Coarse‐grained methods for polymeric materials: enthalpy‐ and entropy‐driven models
inferred← citeshttps://doi.org/10.1002/wcms.1169openalex-snapshot
The power of coarse graining in biomolecular simulations
inferred← citeshttps://doi.org/10.1002/wcms.1190openalex-snapshot
Molecular dynamics out of equilibrium: mechanics and measurables
inferred← citeshttps://doi.org/10.1002/wcms.1575openalex-snapshot
Deciphering the mechanical properties of B‐DNA duplex
inferred← citeshttps://doi.org/10.1002/wcms.70064openalex-snapshot
Breaking the Barriers of Molecular Dynamics With Deep‐Learning: Opportunities, Pitfalls, and How to Navigate Them
inferred← citeshttps://doi.org/10.1007/128_2010_122openalex-snapshot
Coarse-Grained Modeling for Macromolecular Chemistry
inferred← citeshttps://doi.org/10.1007/12_2010_82openalex-snapshot
Computer Simulations and Coarse-Grained Molecular Models Predicting the Equation of State of Polymer Solutions
inferred← citeshttps://doi.org/10.1007/12_2013_258openalex-snapshot
Computational Studies of Biomembrane Systems: Theoretical Considerations, Simulation Models, and Applications
inferred← citeshttps://doi.org/10.1007/12_2013_262openalex-snapshot
Computer Simulation of Self-Assembling Macromolecules
inferred← citeshttps://doi.org/10.1007/12_2014_277openalex-snapshot
Morphology and Charge Transport in P3HT: A Theorist’s Perspective
inferred← citeshttps://doi.org/10.1007/978-1-4419-6351-2_13openalex-snapshot
Molecular Dynamics: Basics
inferred← citeshttps://doi.org/10.1007/978-1-4419-6889-0_3openalex-snapshot
Coarse-Grained Models of Proteins: Theory and Applications
inferred← citeshttps://doi.org/10.1007/978-1-4939-9512-7_1openalex-snapshot
Multiscale Modeling and Simulation Approaches to Lipid–Protein Interactions
inferred← citeshttps://doi.org/10.1007/978-1-62703-017-5_19openalex-snapshot
Systematic Methods for Structurally Consistent Coarse-Grained Models
inferred← citeshttps://doi.org/10.1007/978-3-030-00630-3_14openalex-snapshot
Simulating Protein-Mediated Membrane Remodeling at Multiple Scales
inferred← citeshttps://doi.org/10.1007/978-3-030-05600-1_10openalex-snapshot
Toward a Predictive Hierarchical Multiscale Modeling Approach for Energetic Materials
inferred← citeshttps://doi.org/10.1007/978-3-030-60443-1_7openalex-snapshot
Explorations into the Mechanics of Hairy Nanoparticle Assemblies with Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/978-3-031-34839-6_7openalex-snapshot
Coarse-Grain Modelling Strategies
inferred← citeshttps://doi.org/10.1007/978-3-319-42913-7_37-1openalex-snapshot
Top-Down Hybrid Models of Polymers
inferred← citeshttps://doi.org/10.1007/978-3-319-44677-6_37openalex-snapshot
Top-Down Hybrid Models of Polymers
inferred← citeshttps://doi.org/10.1007/978-3-319-77504-3_12openalex-snapshot
Generalized Continua Concepts in Coarse-Graining Atomistic Simulations
inferred← citeshttps://doi.org/10.1007/978-94-007-6178-0_100940-1openalex-snapshot
Coarse-Grained and Hybrid Simulations of Nanostructures
inferred← citeshttps://doi.org/10.1007/978-94-007-6178-0_100940-2openalex-snapshot
Coarse-Grained and Hybrid Simulations of Nanostructures
inferred← citeshttps://doi.org/10.1007/978-94-017-9780-1_100940openalex-snapshot
Coarse-Grained and Hybrid Simulations of Nanostructures
inferred← citeshttps://doi.org/10.1007/978-981-13-8711-1_8openalex-snapshot
The Future and Development Trends of Computational Chemistry Applied in Concrete Science
inferred← citeshttps://doi.org/10.1007/978-981-19-0912-2_7openalex-snapshot
Carbon Nanothreads-Reinforced Polymer Nanocomposites
inferred← citeshttps://doi.org/10.1007/978-981-33-6639-8_7openalex-snapshot
Coarse-Grained Force Fields Built on Atomistic Force Fields
inferred← citeshttps://doi.org/10.1007/s00214-012-1162-6openalex-snapshot
A coarse-grained model for β-d-glucose based on force matching
inferred← citeshttps://doi.org/10.1007/s00466-013-0925-9openalex-snapshot
The archetype-genome exemplar in molecular dynamics and continuum mechanics
inferred← citeshttps://doi.org/10.1007/s00466-014-1028-yopenalex-snapshot
Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing
inferred← citeshttps://doi.org/10.1007/s10853-022-07069-zopenalex-snapshot
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX
inferred← citeshttps://doi.org/10.1007/s10955-011-0302-zopenalex-snapshot
Studying Amphiphilic Self-assembly with Soft Coarse-Grained Models
inferred← citeshttps://doi.org/10.1007/s10965-018-1457-yopenalex-snapshot
Coarse-grained modelling of self-assembling poly(ethylene glycol)/poly(lactic acid) diblock copolymers
inferred← citeshttps://doi.org/10.1007/s12206-013-0849-5openalex-snapshot
Comparison of all-atom and coarse-grained normal mode analysis in the elastic network model
inferred← citeshttps://doi.org/10.1007/s40544-019-0349-4openalex-snapshot
Multi-scale simulation of three-dimensional thin-film lubrication
inferred← citeshttps://doi.org/10.1016/b978-0-12-374920-8.00126-0openalex-snapshot
1.21 Computation of Structure, Dynamics, and Thermodynamics of Proteins
inferred← citeshttps://doi.org/10.1016/b978-0-12-374920-8.00528-2openalex-snapshot
5.16 Computer Simulation of Membrane Dynamics
inferred← citeshttps://doi.org/10.1016/b978-0-12-380985-8.00002-6openalex-snapshot
The Holistic Strategy in Multi-Scale Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-387032-2.00012-xopenalex-snapshot
Applications to Soft Matter
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.12343-1openalex-snapshot
Advances in Molecular Simulation
inferred← citeshttps://doi.org/10.1016/b978-0-12-816419-8.00009-xopenalex-snapshot
Advanced ab initio molecular dynamics and coarse-grained molecular dynamics
inferred← citeshttps://doi.org/10.1016/b978-0-12-820280-7.00014-0openalex-snapshot
Disclosing the hierarchical structure of ionic liquid mixtures by multiscale computational methods
inferred← citeshttps://doi.org/10.1016/b978-0-12-820633-1.00005-xopenalex-snapshot
Mechanophores in polymer mechanochemistry: Insights from single-molecule experiments and computer simulations
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00089-1openalex-snapshot
Machine Learning in Molecular Dynamics Simulations of Biomolecular Systems
inferred← citeshttps://doi.org/10.1016/b978-0-32-388440-2.00020-4openalex-snapshot
Gradient-based methods for multiscale modelling
inferred← citeshttps://doi.org/10.1016/b978-0-323-90646-3.00052-6openalex-snapshot
Predictive Multiscale Paradigm for Computational Design Certification
inferred← citeshttps://doi.org/10.1016/b978-0-444-53835-2.00003-1openalex-snapshot
A Review of Coarse-Grained Molecular Dynamics Techniques to Access Extended Spatial and Temporal Scales in Biomolecular Simulations
inferred← citeshttps://doi.org/10.1016/b978-1-60805-865-5.50008-3openalex-snapshot
Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets
inferred← citeshttps://doi.org/10.1016/bs.abl.2019.09.002openalex-snapshot
Multiscale (re)modeling of lipid bilayer membranes
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2014.06.005openalex-snapshot
Recent Advances in Transferable Coarse-Grained Modeling of Proteins
inferred← citeshttps://doi.org/10.1016/j.bbamcr.2019.118612openalex-snapshot
Multiscale simulation unravel the kinetic mechanisms of inflammasome assembly
inferred← citeshttps://doi.org/10.1016/j.bbamem.2015.12.033openalex-snapshot
Force Field Development for Lipid Membrane Simulations
inferred← citeshttps://doi.org/10.1016/j.bbamem.2016.03.032openalex-snapshot
Permeability across lipid membranes
inferred← citeshttps://doi.org/10.1016/j.bpj.2009.02.067openalex-snapshot
Molecular Renormalization Group Coarse-Graining of Polymer Chains: Application to Double-Stranded DNA
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.08.018openalex-snapshot
Multiscale Computer Simulation of the Immature HIV-1 Virion
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.08.041openalex-snapshot
Characterizing Protein Energy Landscape by Self-Learning Multiscale Simulations: Application to a Designed β-Hairpin
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.09.026openalex-snapshot
Functional Modes and Residue Flexibility Control the Anisotropic Response of Guanylate Kinase to Mechanical Stress
inferred← citeshttps://doi.org/10.1016/j.bpj.2012.12.006openalex-snapshot
Understanding the Role of Amphipathic Helices in N-BAR Domain Driven Membrane Remodeling
inferred← citeshttps://doi.org/10.1016/j.bpj.2013.06.039openalex-snapshot
Protein-Mediated Transformation of Lipid Vesicles into Tubular Networks
inferred← citeshttps://doi.org/10.1016/j.bpj.2020.10.048openalex-snapshot
A multiscale coarse-grained model of the SARS-CoV-2 virion
inferred← citeshttps://doi.org/10.1016/j.bpj.2020.12.032openalex-snapshot
New and notable: A multiscale coarse-grained model of the SARS-CoV-2 virion
inferred← citeshttps://doi.org/10.1016/j.bpj.2022.12.022openalex-snapshot
The development of nucleic acids force fields: From an unchallenged past to a competitive future
inferred← citeshttps://doi.org/10.1016/j.bpj.2024.07.018openalex-snapshot
The phase behavior of skin-barrier lipids: A combined approach of experiments and simulations
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
inferred← citeshttps://doi.org/10.1016/j.bpj.2025.06.019openalex-snapshot
Recent advances in machine learning and coarse-grained potentials for biomolecular simulations
inferred← citeshttps://doi.org/10.1016/j.bpj.2026.02.013openalex-snapshot
Lattice instability drives formation of protofilament clusters at the microtubule plus-end tips
inferred← citeshttps://doi.org/10.1016/j.cell.2012.01.048openalex-snapshot
Structural Basis of Membrane Bending by the N-BAR Protein Endophilin
inferred← citeshttps://doi.org/10.1016/j.chemphys.2013.01.024openalex-snapshot
Coarse-graining of proteins based on elastic network models
inferred← citeshttps://doi.org/10.1016/j.chemphyslip.2009.03.003openalex-snapshot
Coarse-grained modeling of lipids
inferred← citeshttps://doi.org/10.1016/j.cis.2016.02.002openalex-snapshot
Multiscale coarse-grained modelling of chromatin components: DNA and the nucleosome
inferred← citeshttps://doi.org/10.1016/j.cis.2021.102455openalex-snapshot
Emulsions in external electric fields
inferred← citeshttps://doi.org/10.1016/j.cjsc.2024.100266openalex-snapshot
A mini review of the recent progress in coarse-grained simulation of polymer systems
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.02.020openalex-snapshot
Phonon spectrum and phonon focusing in coarse-grained atomistic simulations
inferred← citeshttps://doi.org/10.1016/j.commatsci.2019.109357openalex-snapshot
A coarse-graining approach for modeling nonlinear mechanical behavior of FCC nano-crystals
inferred← citeshttps://doi.org/10.1016/j.commatsci.2022.111309openalex-snapshot
Role of mapping schemes on dynamical and mechanical properties of coarse-grained models of cis-1,4-polyisoprene
inferred← citeshttps://doi.org/10.1016/j.commatsci.2023.112428openalex-snapshot
Coarse-grained molecular simulation of the role of curing rates on the structure and strength of polyurea
inferred← citeshttps://doi.org/10.1016/j.compgeo.2025.107489openalex-snapshot
Mesoscale Analysis of Coupled Deformation-Hydration Behaviors of Unsaturated Clay Accounting for Atomistic-scale Interactions
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2019.06.218openalex-snapshot
Centrifuge modeling testing and multiscale analysis of cemented sand and gravel (CSG) dams
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2022.127791openalex-snapshot
Discrete modeling of deterministic size effect of normal-strength and ultra-high performance concrete under compression
inferred← citeshttps://doi.org/10.1016/j.cossms.2024.101158openalex-snapshot
Sampling thermodynamic ensembles of molecular systems with generative neural networks: Will integrating physics-based models close the generalization gap?
inferred← citeshttps://doi.org/10.1016/j.cpc.2014.03.011openalex-snapshot
Spatial adaptive sampling in multiscale simulation
inferred← citeshttps://doi.org/10.1016/j.cpc.2016.01.014openalex-snapshot
ProtoMD: A prototyping toolkit for multiscale molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.cpc.2018.11.018openalex-snapshot
Magic v.3: An integrated software package for systematic structure-based coarse-graining
inferred← citeshttps://doi.org/10.1016/j.cpc.2021.108171openalex-snapshot
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
inferred← citeshttps://doi.org/10.1016/j.cpc.2023.108964openalex-snapshot
Learning coarse-grained force fields for fibrogenesis modeling
inferred← citeshttps://doi.org/10.1016/j.cpc.2025.109512openalex-snapshot
chemtrain: Learning deep potential models via automatic differentiation and statistical physics
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.07.064openalex-snapshot
On-the-fly free energy parameterization via temperature accelerated molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.04.079openalex-snapshot
Multiscale simulation on shearing transitions of thin-film lubrication with multi-layer molecules
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.137656openalex-snapshot
Development of a coarse-grained force field model of polymeric 1-vinyl-3-ethylimidazolium tetrafluoroborate ionic liquids
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.03.024openalex-snapshot
A multiscale study on the mechanisms of spatial organization in ligand-receptor interactions on cell surfaces
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.10.002openalex-snapshot
Molecular dynamics simulation strategies for designing carbon-nanotube-based targeted drug delivery
inferred← citeshttps://doi.org/10.1016/j.ecolmodel.2011.03.013openalex-snapshot
A review of attraction and repulsion models of aggregation: Methods, findings and a discussion of model validation
inferred← citeshttps://doi.org/10.1016/j.engfracmech.2018.04.043openalex-snapshot
Homogenization coarse graining (HCG) of the lattice discrete particle model (LDPM) for the analysis of reinforced concrete structures
inferred← citeshttps://doi.org/10.1016/j.euromechsol.2025.105801openalex-snapshot
Reactive coarse-grained MD models to capture interphase formation in epoxy-based structural adhesive joints
inferred← citeshttps://doi.org/10.1016/j.foostr.2013.11.005openalex-snapshot
Computer simulation techniques for food science and engineering: Simulating atomic scale and coarse-grained models
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2025.144567openalex-snapshot
Membrane disruption potential of endogenous opioid neuropeptide Dynorphin A and related clinical variants
inferred← citeshttps://doi.org/10.1016/j.ijengsci.2011.03.018openalex-snapshot
Assessment of atomistic coarse-graining methods
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2021.120486openalex-snapshot
Bitter taste in silico: A review on virtual ligand screening and characterization methods for TAS2R-bitterant interactions
inferred← citeshttps://doi.org/10.1016/j.ijsolstr.2020.02.024openalex-snapshot
Vacancy diffusion coupled discrete dislocation dynamic modeling of compression creep of micro-pillars at elevated temperature
inferred← citeshttps://doi.org/10.1016/j.jcis.2023.01.015openalex-snapshot
Predicting surfactant phase behavior with a molecularly informed field theory
inferred← citeshttps://doi.org/10.1016/j.jcp.2015.03.071openalex-snapshot
A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems
inferred← citeshttps://doi.org/10.1016/j.jcp.2015.07.039openalex-snapshot
Wavelets as basis functions to represent the coarse-graining potential in multiscale coarse graining approach
inferred← citeshttps://doi.org/10.1016/j.jcp.2016.03.021openalex-snapshot
Path-space variational inference for non-equilibrium coarse-grained systems
inferred← citeshttps://doi.org/10.1016/j.jcp.2018.02.024openalex-snapshot
B-spline tight frame based force matching method
inferred← citeshttps://doi.org/10.1016/j.jcp.2019.108925openalex-snapshot
PDE-Net 2.0: Learning PDEs from data with a numeric-symbolic hybrid deep network
inferred← citeshttps://doi.org/10.1016/j.jcp.2020.109465openalex-snapshot
A different approach to dual-scale models
inferred← citeshttps://doi.org/10.1016/j.jcp.2021.110112openalex-snapshot
Linear response based parameter estimation in the presence of model error
inferred← citeshttps://doi.org/10.1016/j.jcp.2022.111857openalex-snapshot
Intelligent dissipative particle dynamics: Bridging mesoscopic models from microscopic simulations via deep neural networks
inferred← citeshttps://doi.org/10.1016/j.jcp.2025.114356openalex-snapshot
Non-Markovian intelligent dissipative particle dynamics integrated with machine learning for enhancing coarse-grained simulations
inferred← citeshttps://doi.org/10.1016/j.jct.2015.10.011openalex-snapshot
SAFT-γ force field for the simulation of molecular fluids 6: Binary and ternary mixtures comprising water, carbon dioxide, and n-alkanes
inferred← citeshttps://doi.org/10.1016/j.jmb.2012.08.010openalex-snapshot
Membrane Binding and Self-Association of the Epsin N-Terminal Homology Domain
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.06.004openalex-snapshot
Simulation of urea-induced protein unfolding: A lesson from bovine β-lactoglobulin
inferred← citeshttps://doi.org/10.1016/j.joi.2025.101739openalex-snapshot
A method for evaluating the productivity and research diversity of an individual scientific research paper
inferred← citeshttps://doi.org/10.1016/j.jsb.2016.06.012openalex-snapshot
Multiscale simulations of protein-facilitated membrane remodeling
inferred← citeshttps://doi.org/10.1016/j.matdes.2019.108130openalex-snapshot
Machine-learning assisted coarse-grained model for epoxies over wide ranges of temperatures and cross-linking degrees
inferred← citeshttps://doi.org/10.1016/j.matdes.2024.112831openalex-snapshot
Introducing a force-matched united atom force field to explore larger spatiotemporal domains in molecular dynamics simulations of bitumen
inferred← citeshttps://doi.org/10.1016/j.medntd.2023.100255openalex-snapshot
Composite multiscale coherence and application to functional corticomuscular coupling
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.07.112openalex-snapshot
Coarse graining of the fully atomic methane models to monatomic isotropic models using relative entropy minimization
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.112246openalex-snapshot
A coarse-grained potential for liquid water by spherically projected hydrogen-bonding interactions
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118210openalex-snapshot
Molecular simulation studies of self-assembly for a chromonic perylene dye: All-atom studies and new approaches to coarse-graining
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119205openalex-snapshot
Evaluation of net interactions for liquid methane based on coarse-grained simulation
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.120827openalex-snapshot
SAFT- γ force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2011.07.006openalex-snapshot
Multiscale simulation of microbe structure and dynamics
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2016.09.010openalex-snapshot
Multiscale molecular dynamics simulation approaches to the structure and dynamics of viruses
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2016.12.006openalex-snapshot
Fluctuation matching approach for elastic network model and structure-based model of biomacromolecules
inferred← citeshttps://doi.org/10.1016/j.pbiomolbio.2018.09.001openalex-snapshot
Single-molecule studies of flavivirus envelope dynamics: Experiment and computation
inferred← citeshttps://doi.org/10.1016/j.physd.2020.132416openalex-snapshot
Data-driven approximation of the Koopman generator: Model reduction, system identification, and control
inferred← citeshttps://doi.org/10.1016/j.physrep.2014.05.001openalex-snapshot
Mesoscale computational studies of membrane bilayer remodeling by curvature-inducing proteins
inferred← citeshttps://doi.org/10.1016/j.physrep.2017.05.007openalex-snapshot
Molecular systems with open boundaries: Theory and simulation
inferred← citeshttps://doi.org/10.1016/j.plipres.2022.101184openalex-snapshot
Using molecular simulation to understand the skin barrier
inferred← citeshttps://doi.org/10.1016/j.polymer.2017.01.016openalex-snapshot
The recent structure-based coarse graining of polymer melts using PRISM theory does not give thermodynamic consistency
inferred← citeshttps://doi.org/10.1016/j.polymer.2021.124400openalex-snapshot
Effects of silica/carbon black hybrid nanoparticles on the dynamic modulus of uncrosslinked cis-1,4-polyisoprene rubber: Coarse-grained molecular dynamics
inferred← citeshttps://doi.org/10.1016/j.polymer.2024.127516openalex-snapshot
Constructing a temperature transferable coarse-grained model of cis-1,4-polyisoprene with the structural and thermodynamic consistency aided by machine learning
inferred← citeshttps://doi.org/10.1016/j.sbi.2009.03.001openalex-snapshot
Systematic multiscale simulation of membrane protein systems
inferred← citeshttps://doi.org/10.1016/j.sbi.2012.01.011openalex-snapshot
Computer simulation studies of self-assembling macromolecules
inferred← citeshttps://doi.org/10.1016/j.sbi.2018.11.005openalex-snapshot
Advances in coarse-grained modeling of macromolecular complexes
inferred← citeshttps://doi.org/10.1016/j.sbi.2019.12.005openalex-snapshot
Machine learning for protein folding and dynamics
inferred← citeshttps://doi.org/10.1016/j.sbi.2023.102533openalex-snapshot
Machine learned coarse-grained protein force-fields: Are we there yet?
inferred← citeshttps://doi.org/10.1016/j.sbi.2024.102972openalex-snapshot
On the emergence of machine-learning methods in bottom-up coarse-graining
inferred← citeshttps://doi.org/10.1016/j.semcdb.2009.11.011openalex-snapshot
Multiscale simulation of protein mediated membrane remodeling
inferred← citeshttps://doi.org/10.1016/j.str.2018.07.010openalex-snapshot
Integrating Structural Information to Study the Dynamics of Protein-Protein Interactions in Cells
inferred← citeshttps://doi.org/10.1017/s0033583510000132openalex-snapshot
Minimalist models for proteins: a comparative analysis
inferred← citeshttps://doi.org/10.1021/acs.accounts.6b00498openalex-snapshot
Van der Waals Perspective on Coarse-Graining: Progress toward Solving Representability and Transferability Problems
inferred← citeshttps://doi.org/10.1021/acs.accounts.6b00572openalex-snapshot
A Multiscale Description of Biomolecular Active Matter: The Chemistry Underlying Many Life Processes
inferred← citeshttps://doi.org/10.1021/acs.biochem.4c00737openalex-snapshot
Toward Predictive Coarse-Grained Simulations of Biomolecular Condensates
inferred← citeshttps://doi.org/10.1021/acs.biomac.9b00707openalex-snapshot
Tailoring the Chemical Modification of Chitosan Hydrogels to Fine-Tune the Release of a Synergistic Combination of Chemotherapeutics
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00864openalex-snapshot
Carbon Nanodots from an In Silico Perspective
inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00451openalex-snapshot
Emerging Diversity in Lipid–Protein Interactions
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b03665openalex-snapshot
Developing a Coarse-Grained Model for 1-Alkyl-3-methyl-imidazolium Chloride Ionic Liquids
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00537openalex-snapshot
Enhancing Coarse-Grained Models through Machine Learning
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00564openalex-snapshot
Learning Force Field Parameters from Differentiable Particle-Field Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02042openalex-snapshot
Hierarchical Deep Potential with Structure Constraints for Efficient Coarse-Grained Modeling
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03035openalex-snapshot
Mapping Still Matters: Coarse-Graining with Machine Learning Potentials
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00003openalex-snapshot
Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00479openalex-snapshot
Constrained Low-Dimensional Parametrization of Coarse-Grained Force Fields for Structural and Thermodynamic Consistency
showing the first 200 of 865 · page through all 865
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.