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Tag: Molecular Dynamics

  • Faster Electrostatic Simulations Enable Exploration of Large Biological Systems, 0.1% Error
    Quantum Research News

    Faster Electrostatic Simulations Enable Exploration of Large Biological Systems, 0.1% Error

    by Rohail T.December 30, 2025
  • Machine Learning Molecular Dynamics Advances Thermal Modelling of Graphene Oxide
    Quantum Machine Learning

    Machine Learning Molecular Dynamics Advances Thermal Modelling of Graphene Oxide

    by Rohail T.December 30, 2025
  • Surrogate Model Achieves Sub-Angstrom Accuracy in Molecular Dynamics Simulations
    Machine Learning

    Surrogate Model Achieves Sub-Angstrom Accuracy in Molecular Dynamics Simulations

    by Rohail T.December 29, 2025
  • Wet Vapor Capture Advances Carbon Dioxide Removal below 375 K
    Technology

    Wet Vapor Capture Advances Carbon Dioxide Removal below 375 K

    by Rohail T.December 18, 2025
  • Nanoconfined Water Shows Interfacial Behaviour When Slit Width Accommodates Three or More Layers, Study Finds
    Technology

    Nanoconfined Water Shows Interfacial Behaviour When Slit Width Accommodates Three or More Layers, Study Finds

    by Rohail T.December 16, 2025
  • Theoretical Roadmap Links Molecular Structure to Memristive Function for Neuromorphic Computing
    Quantum Research News

    Theoretical Roadmap Links Molecular Structure to Memristive Function for Neuromorphic Computing

    by Rohail T.December 10, 2025
  • Infrared Laser Dissociation Enhanced in Nanocavities, Reducing Intensities for Molecular Bond Breaking
    Quantum Research News

    Infrared Laser Dissociation Enhanced in Nanocavities, Reducing Intensities for Molecular Bond Breaking

    by Rohail T.November 25, 2025
  • Bayesian Free-Energy Reconstruction from Molecular Dynamics Accurately Predicts Thermodynamic Properties and Phase Stability
    Physics

    Bayesian Free-Energy Reconstruction from Molecular Dynamics Accurately Predicts Thermodynamic Properties and Phase Stability

    by Rohail T.November 20, 2025
  • Qm/mm Molecular Dynamics with Few-Mode Quantization Simulates Light-Matter Interactions at the Nanoscale
    Technology

    Qm/mm Molecular Dynamics with Few-Mode Quantization Simulates Light-Matter Interactions at the Nanoscale

    by Rohail T.November 11, 2025
  • Speeding up MACE: Low-Precision Tricks Achieve 4x Faster Equivariant Force Field Simulations
    Technology News

    Speeding up MACE: Low-Precision Tricks Achieve 4x Faster Equivariant Force Field Simulations

    by Rohail T.November 6, 2025
  • Electrochemical Electron Transfer: Atomistic Simulations Elucidate Kinetics at Interfaces and Beyond
    Quantum Simulation

    Electrochemical Electron Transfer: Atomistic Simulations Elucidate Kinetics at Interfaces and Beyond

    by Rohail T.November 5, 2025
  • Lightpfp: Data-efficient Machine Learning Achieves Ab Initio Accuracy at Scale, Leveraging Universal Potentials for Tailored Simulations
    Quantum Technology

    Lightpfp: Data-efficient Machine Learning Achieves Ab Initio Accuracy at Scale, Leveraging Universal Potentials for Tailored Simulations

    by Rohail T.November 4, 2025
  • Machine Learning Framework Models Ultrafast Energy Relaxation Via Hierarchical Equations of Motion
    Quantum Machine Learning

    Machine Learning Framework Models Ultrafast Energy Relaxation Via Hierarchical Equations of Motion

    by Rohail T.October 31, 2025
  • Quantum Computation of Molecular Geometry Via Many-body Nuclear Spin Echoes Enables Accurate Estimation of Toluene and Biphenyl Structures
    Quantum Algorithms

    Quantum Computation of Molecular Geometry Via Many-body Nuclear Spin Echoes Enables Accurate Estimation of Toluene and Biphenyl Structures

    by Rohail T.October 23, 2025
  • Ab-initio Study Reveals TiO2-Tl2O-TeO2 Glasses Exhibit Network Formation and 0.5 Composition Effects
    Technology

    Ab-initio Study Reveals TiO2-Tl2O-TeO2 Glasses Exhibit Network Formation and 0.5 Composition Effects

    by Rohail T.October 20, 2025
  • Atom: Pretrained Neural Operator Enables Multitask Molecular Dynamics Simulations with Enhanced Flexibility
    Quantum Machine Learning

    Atom: Pretrained Neural Operator Enables Multitask Molecular Dynamics Simulations with Enhanced Flexibility

    by Rohail T.October 8, 2025
  • Organic Quantum Chains Demonstrate Robust Energy Gaps and Emergent Hierarchy in Localized States
    Quantum Internet

    Organic Quantum Chains Demonstrate Robust Energy Gaps and Emergent Hierarchy in Localized States

    by Rohail T.October 7, 2025
  • Shallower Quantum Circuits Improve Wave Packet Preparation on Noisy Hardware
    Quantum Research News

    Shallower Quantum Circuits Improve Wave Packet Preparation on Noisy Hardware

    by Quantum NewsSeptember 25, 2025
  • Improved Density Profile Method for QMD Models Accurately Simulates Heavy-Ion Collisions
    Quantum Simulation, Quantum Research News

    Improved Density Profile Method for QMD Models Accurately Simulates Heavy-Ion Collisions

    by Rohail T.September 25, 2025
  • Researchers Reveal How Pressure Alters Silicon Carbide’s Electronic Gap by 80 meV, Impacting Materials Science
    Quantum Research News

    Researchers Reveal How Pressure Alters Silicon Carbide’s Electronic Gap by 80 meV, Impacting Materials Science

    by Quantum NewsSeptember 3, 2025
  • Nanoconfined Water Reactivity Unlocked: Density Drives Change
    Science

    Nanoconfined Water Reactivity Unlocked: Density Drives Change

    by Quantum NewsAugust 21, 2025
  • Van der Waals Confinement Drives Anisotropic Crystallization in Two-Dimensional Bismuth Layers
    Quantum Machine Learning

    Van der Waals Confinement Drives Anisotropic Crystallization in Two-Dimensional Bismuth Layers

    by Quantum NewsAugust 12, 2025
  • New Theory Explains Chemical Reaction Dynamics, Energy Redistribution Mechanisms
    Physics

    New Theory Explains Chemical Reaction Dynamics, Energy Redistribution Mechanisms

    by Quantum NewsJuly 9, 2025
  • Data-driven platform accelerates new materials discovery for clean energy.
    Technology News

    Data-driven platform accelerates new materials discovery for clean energy.

    by Quantum NewsJuly 8, 2025
  • First and Second Quantization Offer New Paths for Molecular Simulations
    Quantum Simulation

    First and Second Quantization Offer New Paths for Molecular Simulations

    by Quantum NewsJuly 8, 2025
  • Noise Spectroscopy Reveals Properties of Interfaces for Advanced Sensors
    Quantum Sensors

    Noise Spectroscopy Reveals Properties of Interfaces for Advanced Sensors

    by Quantum NewsJuly 4, 2025
  • Gradient Optimisation Accelerates Machine Learning Interatomic Potential Training for Materials Science.
    Quantum Technology

    Gradient Optimisation Accelerates Machine Learning Interatomic Potential Training for Materials Science.

    by Quantum NewsJuly 2, 2025
  • Phonon Dispersion, Anharmonicity and Nuclear Effects in Crystalline Solids.
    Physics

    Phonon Dispersion, Anharmonicity and Nuclear Effects in Crystalline Solids.

    by Quantum NewsJune 27, 2025
  • Hybrid Quantum-Classical Computing Enables Simulations of Complex Chemical Systems.
    Drug Discovery

    Hybrid Quantum-Classical Computing Enables Simulations of Complex Chemical Systems.

    by Quantum NewsJune 24, 2025
  • Computational Biology Performance, Power and Data Challenges on HPC Systems.
    High Performance Computing

    Computational Biology Performance, Power and Data Challenges on HPC Systems.

    by Quantum NewsJune 19, 2025
  • Machine Learning Predicts Material Response to Electric Fields at Million-Atom Scale
    Machine Learning

    Machine Learning Predicts Material Response to Electric Fields at Million-Atom Scale

    by Quantum NewsJune 9, 2025
  • Cryogenic Ion Storage Rings for Molecular Dynamics Studies
    Science, Technology News

    Cryogenic Ion Storage Rings for Molecular Dynamics Studies

    by Quantum NewsMarch 26, 2025
  • BioEmu-1 From Microsoft: Revolutionizing Protein Structure Prediction With Deep Learning
    Drug Discovery, Artificial Intelligence

    BioEmu-1 From DeepMind: Revolutionizing Protein Structure Prediction With Deep Learning

    by Quantum NewsFebruary 28, 2025
  • Australian Researchers Win Top Prize for Quantum Computing Breakthrough
    Quantum People

    Australian Researchers Win Top Prize for Quantum Computing Breakthrough

    by Quantum NewsNovember 22, 2024
  • AI2BMD Revolutionizes Protein Simulation with Unparalleled Speed and Accuracy
    Artificial Intelligence

    AI2BMD Revolutionizes Protein Simulation with Unparalleled Speed and Accuracy

    by Quantum NewsNovember 9, 2024
  • Quantum Computing for Drug Discovery: Accelerating Research
    Drug Discovery

    Quantum Computing for Drug Discovery: Accelerating Research

    by Quantum NewsSeptember 8, 2024
  • Quantum Computing for Quantum Chemistry Simulating Molecular Reactions
    Quantum Applications

    Quantum Computing for Quantum Chemistry Simulating Molecular Reactions

    by Quantum NewsSeptember 1, 2024
  • Quantum Light Unlocks Ultrafast Molecular Dynamics Insights
    Quantum Research News

    Quantum Light Unlocks Ultrafast Molecular Dynamics Insights

    by Quantum NewsJuly 24, 2024
  • What are the Principles of Quantum Computing?
    Quantum Computing

    What are the Principles of Quantum Computing?

    by Ivy DelaneyJuly 2, 2024
  • What is HPC and relation to Quantum Computing
    Quantum Features, High Performance Computing

    What is HPC and relation to Quantum Computing?

    by Quantum NewsJuly 1, 2024
  • Quantum Computing Revolutionising Pharma: Speeding Drug Design and Accelerating Clinical Studies
    Drug Discovery, Quantum Research News

    Quantum Computing Revolutionising Pharma: Speeding Drug Design and Accelerating Clinical Studies

    by Quantum NewsJune 3, 2024
  • Quantum Computing Revolutionises Protein Structure Prediction, Outperforms Deep Learning Methods
    Quantum Research News, Deep Tech

    Quantum Computing And Protein Structure Prediction. Could Outperform Deep Learning Methods

    by Quantum NewsMay 7, 2024
  • Quantum Phase Estimation Enables Advanced Molecular Simulation in Future Quantum Computers
    Analog Computing

    Quantum Phase Estimation Enables Advanced Molecular Simulation in Future Quantum Computers

    by Quantum NewsApril 3, 2024
  • Quantum Simulation Breakthrough Promises Precision and Efficiency in Chemical, Pharmaceutical Industries
    Quantum Research News

    Quantum Simulation Breakthrough Promises Precision and Efficiency in Chemical, Pharmaceutical Industries

    by Quantum NewsMarch 18, 2024
  • Fractional Extended Diffusion Theory: A Breakthrough in Molecular Simulations and Drug Development
    Quantum Research News

    Fractional Extended Diffusion Theory: A Breakthrough in Molecular Simulations and Drug Development

    by Quantum NewsMarch 8, 2024
  • IBM Quantum Team Develops New Framework for Quantum Dynamics Simulations
    Quantum Applications

    IBM Quantum Team Develops New Framework for Quantum Dynamics Simulations

    by Quantum NewsFebruary 29, 2024
  • Scaling Equivariant Models for Accurate Biomolecular Simulations of Realistic Size by Harvard Research Students
    Drug Discovery

    Scaling Equivariant Models for Accurate Biomolecular Simulations of Realistic Size by Harvard Research Students

    by Kyrlynn DMay 2, 2023

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Latest Quantum Articles
  • Reliable PQC Alternatives Achieve Secure Key Encapsulation and Digital Signatures for TLS 1_3
  • Securing IoT Networks Enables Real-Time Defence Against Escalating Cybersecurity Threats
  • Non-hermitian Systems Enable Real Energy Spectra with Pseudo-Hermitian Magnon Dynamics
  • Quantum Computing Achieves Scalable Multiway Cut Optimisation for Telecommunication Networks
  • Exclusive IBM at CES 2026: The Dawn Of Quantum Advantage
  • Dark Matter Capture Achieves First Supermassive Black Holes at High Redshifts
  • D-Wave Demo At CES 2026 And The Energy Efficiency of Quantum Computing
  • Ultrafast Random Bit Generation Achieves 100GHz Bandwidth Using Chaos-Based Entropy Sources
  • Probabilistic Computing on FPGAs Enables Fast Sampling of Neural Quantum States
  • Rectification Enables CNNs to Model Image Displacement Speed Linearly Related to Kernel Energy Ratios
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