Copertina

Multiscale Biomolecular Simulations in the Exascale Era

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Carrasco-Busturia, David, Ippoliti, Emiliano, Meloni, Simone, Rothlisberger, Ursula, Olsen, Jógvan Magnus Haugaard
Natura:	Preprint
Pubblicazione:	2024
Soggetti:	Biological Physics Chemical Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

OpenMM-MiMiC Interface for Efficient and Flexible Multiscale Simulations
di: Levy, Andrea, et al.
Pubblicazione: (2025)

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC
di: Kirsch, Till, et al.
Pubblicazione: (2021)

MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations
di: Antalík, Andrej, et al.
Pubblicazione: (2024)

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
di: Antalík, Andrej, et al.
Pubblicazione: (2025)

Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations
di: Levy, Andrea, et al.
Pubblicazione: (2025)

BioScore: A Foundational Scoring Function For Diverse Biomolecular Complexes
di: Zhu, Yuchen, et al.
Pubblicazione: (2025)

First-Passage Time Fluctuation Theorem and Thermodynamic Bound in Cooperative Biomolecular Networks
di: Piephoff, D. Evan, et al.
Pubblicazione: (2025)

Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
di: Solov'yov, Andrey V., et al.
Pubblicazione: (2023)

Partial Orientation Retrieval of Proteins From Coulomb Explosions
di: André, Tomas, et al.
Pubblicazione: (2024)

Stochastic Thermodynamics of Cooperative Biomolecular Machines: Fluctuation Relations and Hidden Detailed Balance Breaking
di: Piephoff, D. Evan, et al.
Pubblicazione: (2025)

General Quantum Alchemical Free Energy Simulations via Hamiltonian Interpolation
di: Li, Chenghan, et al.
Pubblicazione: (2024)

Protein structure classification based on X-ray laser induced Coulomb explosion
di: André, Tomas, et al.
Pubblicazione: (2024)

A Scalable and Quantum-Accurate Foundation Model for Biomolecular Force Field via Linearly Tensorized Quadrangle Attention
di: Su, Qun, et al.
Pubblicazione: (2025)

MolDStruct: modelling the dynamics and structure of matter exposed to ultrafast X-ray lasers with hybrid collisional-radiative/molecular dynamics
di: Dawod, Ibrahim, et al.
Pubblicazione: (2024)

Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations
di: Vervust, Wouter, et al.
Pubblicazione: (2026)

Advances in the Simulation and Modeling of Complex Systems using Dynamical Graph Grammars
di: Medwedeff, Eric, et al.
Pubblicazione: (2024)

Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians
di: Li, Chenghan, et al.
Pubblicazione: (2025)

Singlet fission contributes to solar energy harvesting in photosynthesis
di: Wang, Shuangqing, et al.
Pubblicazione: (2024)

Enzyme-free in situ polymerization of conductive polymers catalyzed by porous Au@Ag nanowires for stretchable neural electrodes
di: Li, Yuyang, et al.
Pubblicazione: (2025)

Temperature-Enhanced Coercive Field by Chiral Molecules
di: Kapon, Yael, et al.
Pubblicazione: (2024)

A Fluorescent Ratiometric Potassium Sensor Based on IPG4-Silica Microparticles for Selective Detection and Fluorescence Imaging of Potassium Cations
di: Colella, Francesco, et al.
Pubblicazione: (2024)

Recent advances on the spherical metal oxides for sustainable degradation of antibiotics
di: Zhu, Ke, et al.
Pubblicazione: (2024)

Light-Matter Interactions in Photosynthetic Protein Attached to solids and Nanostructures
di: Carmeli, Itai, et al.
Pubblicazione: (2024)

Automated optimization of force field parameters against ensemble-averaged measurements with Bayesian Inference of Conformational Populations
di: Raddi, Robert M., et al.
Pubblicazione: (2024)

Messenger size optimality in cellular communications
di: Tirandaz, Arash, et al.
Pubblicazione: (2024)

Non-toxic fabrication of fluorescent carbon nanoparticles from medicinal plants/sources with their antioxidant assay
di: Singh, Parul, et al.
Pubblicazione: (2024)

In vitro degradation and cytotoxicity response of biobased nanoparticle prepared by thiol-ene polymerization in miniemulsion
di: Hoelscher, Fernanda, et al.
Pubblicazione: (2024)

Controlling the biodegradation rates of poly(globalide-co-ε-caprolactone) copolymers by post polymerization modification
di: Guindani, Camila, et al.
Pubblicazione: (2024)

Dynamic Response of Ionic Current in Conical Nanopores
di: Liu, Zhe, et al.
Pubblicazione: (2024)

Learning data efficient coarse-grained molecular dynamics from forces and noise
di: Durumeric, Aleksander E. P., et al.
Pubblicazione: (2024)

Reaction Coordinates are Optimal Channels of Energy Flow
di: Ma, Ao, et al.
Pubblicazione: (2024)

Accurate QM/MM Molecular Dynamics for Periodic Systems in \textsc{GPU4PySCF} with Applications to Enzyme Catalysis
di: Li, Chenghan, et al.
Pubblicazione: (2024)

Cooperative and Inhibitory Ion Transport in Functionalized Angstrom-Scale Two-Dimensional Channels
di: Wang, Mingzhan, et al.
Pubblicazione: (2024)

Meta-creatures: Developing an omnipotent hydrogel cell to construct bio-inspired systems
di: Dai, Hanqing, et al.
Pubblicazione: (2024)

Liquid-liquid phase separation of proteins is modulated by amino acids in vitro and in vivo by regulating protein-protein interactions
di: Xu, Xufeng, et al.
Pubblicazione: (2024)

On the Origins of Life's Homochirality: Inducing Enantiomeric Excess with Spin-Polarized Electrons
di: Ozturk, S. Furkan, et al.
Pubblicazione: (2022)

Molecular dynamics simulation analysis of structural dynamic cross correlation induced by odorant hydrogen-bonding in mouse eugenol olfactory receptor
di: Okamoto, Chisato, et al.
Pubblicazione: (2023)

Roles of pigment arrangement in light-harvesting phycobiliproteins revealed by recombinant techniques combined with two-dimensional electronic spectroscopy
di: Tsubouchi, Masaaki, et al.
Pubblicazione: (2026)

Collective Variable-Guided Engineering of the Free-Energy Surface of a Small Peptide
di: Medaparambath, Muralika, et al.
Pubblicazione: (2026)

Is There Elliptic Distortion in the Light Harvesting Complex 2 of Purple Bacteria?
di: Jang, Seogjoo J., et al.
Pubblicazione: (2026)