Cover Image

Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Vervust, Wouter, Zhang, Daniel T., Riccardi, Enrico, van Erp, Titus S., Ghysels, An
Format:	Preprint
Published:	2025
Subjects:	Biological Physics Soft Condensed Matter Statistical Mechanics Chemical Physics Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Material properties of biomolecular condensates emerge from nanoscale dynamics
by: Galvanetto, Nicola, et al.
Published: (2024)

Arrhenius law for interacting diffusive systems
by: Kumar, Vishwajeet, et al.
Published: (2023)

On the emergence of memory in equilibrium versus non-equilibrium systems
by: Zhao, Xizhu, et al.
Published: (2023)

What exactly is 'active matter'?
by: Vrugt, Michael te, et al.
Published: (2025)

Mechanistic rules for de novo design of enzymes
by: Chatzittofi, Michalis, et al.
Published: (2024)

Accelerated Ostwald ripening by chemical activity
by: Sorkin, Benjamin, et al.
Published: (2025)

Nonlocal Structural Effects of Water on DNA Homology Recognition
by: Haimov, Ehud, et al.
Published: (2024)

Non-reciprocal interactions between condensates in chemically active mixtures
by: Romano, Jacopo, et al.
Published: (2025)

Thermodynamically Consistent Phase-Field Theory Including Nearest-Neighbor Pair Correlations Explains Failure of Mean-Field Reasoning
by: Blom, Kristian, et al.
Published: (2022)

Phase transitions in chromatin: mesoscopic and mean-field approaches
by: Tiani, Reda, et al.
Published: (2024)

Model-free inference of memory in conformational dynamics of a multi-domain protein
by: Vollmar, Leonie, et al.
Published: (2024)

Polymer-Residue Accessibility Shapes Sequence Dependence of Critical Temperatures for Phase Separation
by: de Souza, J. Pedro, et al.
Published: (2026)

Benchmarking semi-empirical quantum chemical methods on liquid water
by: Wu, Xin, et al.
Published: (2025)

Understanding the Salt Effects on the Liquid-Liquid Phase Separation of Proteins
by: Duan, Chao, et al.
Published: (2023)

Polymer Network Diffusion in Charged Gels
by: Sano, Shoei, et al.
Published: (2024)

Partitioning Law of Polymer Chains into Flexible Polymer Networks
by: Takarai, Haruki, et al.
Published: (2025)

Physics of droplet regulation in biological cells
by: Zwicker, David, et al.
Published: (2025)

Odd Viscodiffusive Fluids
by: Deshpande, Alhad, et al.
Published: (2024)

Intrinsic nonequilibrium distribution of large ions in charged small nanopores
by: Qiao, Yu, et al.
Published: (2024)

Enhanced motility in a binary mixture of active nano/microswimmers
by: Debnath, Debajyoti, et al.
Published: (2020)

Structure of liquid--vapor interfaces: perspectives from liquid state theory, large-scale simulations, and potential grazing-incidence X-ray diffraction
by: Höfling, Felix, et al.
Published: (2023)

Perspective: Time irreversibility in systems observed at coarse resolution
by: Dieball, Cai, et al.
Published: (2024)

WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space
by: Mitra, Sudipta, et al.
Published: (2025)

Learned Free-Energy Functionals from Pair-Correlation Matching for Dynamical Density Functional Theory
by: Ram, Karnik, et al.
Published: (2025)

Continuous-time multifarious systems -- Part I: equilibrium multifarious self-assembly
by: Metson, Jakob, et al.
Published: (2025)

Continuous-time multifarious systems -- Part II: non-reciprocal multifarious self-organization
by: Metson, Jakob, et al.
Published: (2025)

Direct measurement of the attractive electrosolvation force between a pair of colloidal particles
by: Wang, Sida, et al.
Published: (2025)

Modeling Diffusion and Permeation Across the Stratum Corneum Lipid Barrier
by: Thomas, Rinto, et al.
Published: (2025)

The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts
by: Berezhkovskii, Alexander M., et al.
Published: (2024)

Enantiospecificity in NMR Enabled by Chirality-Induced Spin Selectivity
by: Georgiou, T., et al.
Published: (2024)

Escape of an Active Ring from an Attractive Surface: Behaving Like a Self-Propelled Brownian Particle
by: Tang, Bin, et al.
Published: (2024)

On the nature of screening in Voorn-Overbeek type theories
by: Kumari, Sunita, et al.
Published: (2020)

Network-forming phase separation of oppositely charged polyelectrolytes forming coacervates in a solvent
by: Yuan, Jiaxing, et al.
Published: (2024)

Coherent X-ray Scattering Reveals Nanoscale Fluctuations in Hydrated Proteins
by: Bin, Maddalena, et al.
Published: (2023)

Mechanistic Modeling of Lipid Nanoparticle (LNP) Precipitation via Population Balance Equations (PBEs)
by: Shin, Sunkyu, et al.
Published: (2025)

Insights into Dermal Permeation of Skin Oil Oxidation Products from Enhanced Sampling Molecular Dynamics Simulation
by: Thomas, Rinto, et al.
Published: (2024)

Reactive Molecular Dynamics Simulation on DNA Double Strand Breaks Induced by Hydrogen Elimination
by: Nakamura, Hiroaki, et al.
Published: (2024)

Charge separation at liquid interfaces
by: Majee, Arghya, et al.
Published: (2023)

Active dynamics of charged macromolecules
by: Singha, Tapas, et al.
Published: (2024)

Transport Dynamics of Water Molecules Confined between Lipid Membranes
by: Lee, Minho, et al.
Published: (2024)