Cover Image

Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 Framework

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Bigting, Kevin V., Nag, Shubhadeep, An, Yaxin
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Soft Condensed Matter Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Coarse-graining bistability with the Martini force field
by: Muratov, Alexander D., et al.
Published: (2024)

Martignac: Computational workflows for reproducible, traceable, and composable coarse-grained Martini simulations
by: Bereau, Tristan, et al.
Published: (2024)

Energy Efficiency of Hydrocarbon Isomer Separation via Levi-Blow Mechanism: Benchmarking Against Conventional Methods
by: Nag, Shubhadeep, et al.
Published: (2025)

Coarse-Grained Model of the Sodium Dodecyl Sulfate Anionic Surfactant Based on the MDPD--Martini Force Field
by: Carnevale, Luís H., et al.
Published: (2026)

Understanding Dynamics in Coarse-Grained Models: V. Extension of Coarse-Grained Dynamics Theory to Non-Hard Sphere Systems
by: Jin, Jaehyeok, et al.
Published: (2024)

Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse-Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye Relations
by: Jin, Jaehyeok, et al.
Published: (2024)

Martini 3 application for the design of bistable nanomachines
by: Muratov, Alexander D., et al.
Published: (2025)

Hierarchical Framework for Predicting Entropies in Bottom-Up Coarse-Grained Models
by: Jin, Jaehyeok, et al.
Published: (2023)

Dissipative self-assembly of patchy particles under nonequilibrium drive: a computational study
by: Nag, Shubhadeep, et al.
Published: (2024)

Inverse Design Method with Enhanced Sampling for Complex Open Crystals: Application to Novel Zeolite Self-Assembly in a Coarse-Grained Model
by: Wang, Chaohong, et al.
Published: (2024)

The surface tension of Martini 3 water mixtures
by: Iannetti, Lorenzo, et al.
Published: (2024)

Automated Microsolvation for Minimum Energy Path Construction in Solution
by: Türtscher, Paul L., et al.
Published: (2025)

A Bottom-Up Field-Theoretic Framework via Hierarchical Coarse-Graining: Generalized Mode Theory
by: Jin, Jaehyeok, et al.
Published: (2025)

Microscopic Theory of Density Scaling: Coarse-Graining in Space and Time
by: Jin, Jaehyeok, et al.
Published: (2024)

Theory and Modeling of Transport for Simple Fluids in Nanoporous Materials: From Microscopic to Coarse-Grained Descriptions
by: Schlaich, Alexander, et al.
Published: (2024)

Role of Molecular Structure in Defining the Dynamical Landscape of Deep Eutectic Solvents at Nanoscale
by: Rinesh, T., et al.
Published: (2025)

The Rouse ring chain with attractive harmonic potential of spherical symmetry
by: Fatkullin, Nail, et al.
Published: (2025)

Extended defects in hard disk system and melting criteria
by: Kondrin, M. V., et al.
Published: (2025)

pH-Dependent Zeta Potential Induces Diffusiophoretic Focusing in an Acid-Base Reaction
by: Coleman, Ethan, et al.
Published: (2025)

Competing Length Scales and Symmetry Frustration Govern Non-Universal Melting in 2D Core-softened Colloidal Crystals
by: Puccinelli, Thiago, et al.
Published: (2025)

Electro-Chemo-Mechanical Model for Polymer Electrolytes
by: Möhrle, Daniel O., et al.
Published: (2023)

Dynamic correlations in a polar fluid: confronting stochastic density functional theory to simulations
by: Varghese, Sleeba, et al.
Published: (2025)

Enhanced premelting at the ice-rubber interface using all-atom molecular dynamics simulation
by: Kojima, Takumi, et al.
Published: (2025)

Self-assembly of chromatic patchy particles with tetrahedrally arranged patches
by: Tarasewicz, Dariusz, et al.
Published: (2025)

Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
by: Gravelle, Simon, et al.
Published: (2025)

Automated decision-making by chemical echolocation in active droplets
by: Mukhopadhyay, Aritra K., et al.
Published: (2026)

Thermodynamic modeling using Extended UNIQUAC and COSMO-RS-ES models: Case study of the cesium nitrate - water system over a large range of temperatures
by: Arrad, Mouad, et al.
Published: (2024)

Activity enhances transport while competing interactions preserve structure in colloidal microphase formers
by: Serna, Horacio, et al.
Published: (2026)

Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS
by: Müller, Simon, et al.
Published: (2024)

Stability and Elasticity of Ultrathin Sphere-Patterned Block Copolymer Films
by: Qiao, Le, et al.
Published: (2024)

IceCoder: Identification of Ice phases in molecular simulation using variational autoencoder
by: Maity, Dibyendu, et al.
Published: (2024)

Structural and dynamic anomalous properties of TIP4P/2005 water at extreme pressures
by: Martín-Roca, José, et al.
Published: (2026)

Collective Electronic Polarization Drives Charge Asymmetry at Oil-Water Interfaces
by: Amante, Gabriele, et al.
Published: (2026)

Effects of quenched disorder on the kinetics and pathways of phase transition in a soft colloidal system
by: Ramesh, Gadha, et al.
Published: (2024)

Local and Global Expansivity in Water
by: Gabriel, Jan Philipp, et al.
Published: (2024)

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials
by: Omranpour, Amir, et al.
Published: (2024)

Anti-Coulomb ion-ion interactions: a theoretical and computational study
by: Wills, Alec, et al.
Published: (2024)

Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
by: Marcelli, Giorgia, et al.
Published: (2024)

A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 1: Halocarbons
by: Grigorash, Daria, et al.
Published: (2024)

A single-particle energy-conserving dissipative particle dynamics approach for simulating thermophoresis of nanoparticles in polymer networks
by: Lu, Yu, et al.
Published: (2024)