Why is "Molecular dynamics" trending?

Search Interest Perspective

• Force-free molecular dynamics through autoregressive equivariant networks - Nature
• Breaking the Barriers of Molecular Dynamics With Deep-Learning: Opportunities, Pitfalls, and How to Navigate Them - Wiley Interdisciplinary Reviews
• Quantum geometrical molecular dynamics - Science | AAAS
• Enabling Scalable AI-Driven Molecular Dynamics Simulations | NVIDIA Technical Blog - NVIDIA Developer
• Evaluating mechanical property prediction across material classes using molecular dynamics simulations with universal machine-learned interatomic potentials - Nature
• Transferable generative models bridge femtosecond to nanosecond time-step molecular dynamics - Science | AAAS
• Learning data-efficient coarse-grained molecular dynamics from forces and noise - Nature
• Accelerating molecular dynamics by going with the flow - Nature
• Molecular dynamics simulation of atomic layer etching for sidewall damage recovery in GaN-based structures - Nature
• Linear attention goes global in molecular dynamics - Nature
• Molecular dynamics study on the release of residual stress in milling of 7050 aluminum alloy by ultrasonic treatment - Nature
• Molecular dynamics simulations of solar-wind induced H - Nature
• Integrated DFT, molecular docking, and molecular dynamics investigation of some novel 2-thiohydantoin analogues as potent CDK2 inhibitors for anticancer therapy - Nature
• Molecular dynamics simulations elucidate the role of the F–F′ loop in substrate entry into CYP3A4 - Nature
• Temperature dependent behavior of hydrogen-bonded liquids: bridging experiments with molecular dynamics and DFT - Nature
• Virtual screening and molecular dynamics simulations for drug repurposing against autophagy to attenuate blast in cereal plants - Nature
• Incongruent melting and phase diagram of SiC from machine learning molecular dynamics - Nature
• Integrating machine learning and molecular dynamics simulation to decipher the molecular network of dioxin-associated liposarcoma - Nature
• Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves - Nature
• Molecular-dynamics-simulation-guided directed evolution of flavoenzymes for atroposelective desaturation - Nature
• Integrated virtual screening, ADMET profiling, and molecular dynamics simulations of novel natural HDAC6 inhibitors with the potential to ameliorate skeletal muscle degeneration - Nature
• Molecular dynamics study of graphite 2-D nucleation from paramagnetic Fe-C melt - Nature
• Multiscale molecular dynamics investigation of high-efficiency hydrogen storage in titanium-doped carbon nanotubes - Nature
• Simazine inclusion complexes with cucurbiturils ( n = 6–8): experimental and molecular dynamics studies - Nature
• Molecular dynamics simulation of Sunset Yellow dye removal from water using hydrochar adsorbent - Nature
• Molecular dynamics simulations based siRNA design against GPR10 reveals stable RNAi therapeutics for hormone-dependent uterine fibroids - Nature
• Investigation of Akt1 behavior on gold surface from molecular dynamics insight - Nature
• Vibrationally-dependent molecular dynamics in mutual neutralisation reactions of molecular oxygen ions - Nature
• Coarse-grained molecular dynamics simulation of gallic acid delivery using span60-based niosomes - Nature
• Network pharmacology and molecular dynamics simulation elucidate the potential mechanism of Batatasin-III in Bletilla striata against ulcerative colitis - Nature
• Probing the thermal decomposition mechanism of CF - Nature
• Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug - Nature
• Shell-isolated nanoparticle-enhanced femtosecond stimulated Raman spectroscopy reveals ultrafast molecular dynamics of surface reactions - Nature
• Comparing cryo-EM methods and molecular dynamics simulation to investigate heterogeneity in ligand-bound TRPV1 - Nature
• Targeted design, synthesis, molecular dynamics, ADME and in –vitro anticancer assessment of oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids as potential BRAFV600E inhibitors | Scientific Reports - Nature
• Coarse-grained molecular dynamics simulations and structural analysis of end-linked polymer networks under different cross-linking protocols | Polymer Journal - Nature
• MXene/chitosan composite as a flame-retardant barrier - Nature
• Molecular dynamics study of host–guest interactions between anticancer drugs and Cucurbit[8]uril nanocontainer - Nature
• Discussions with a dignitary of molecular dynamics - Nature
• Molecular dynamics and COSMO-RS model of menthol–fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights - Nature
• Machine learning-driven molecular dynamics decodes thermal tuning in graphene foam composites - Nature
• Machine learning analysis of molecular dynamics properties influencing drug solubility - Nature
• Structure-based identification of novel FAK1 inhibitors using pharmacophore modeling, molecular dynamics, and MM/PBSA calculations - Nature
• Decoding pathogenic MMP9 variants in rheumatoid arthritis using computational and molecular dynamics approaches - Nature
• Molecular dynamics insights into the redox effects on PD-1/PD-L1 and PD-1/PD-L2 interactions - Nature
• Molecular Dynamics Simulation Study of Polyvinylpyrrolidone as a Kinetic Inhibitor for Natural Gas Hydrates under Ultradeepwater Conditions - ACS Publications
• Atomistic mechanism of non-selective cation permeation in cyclic nucleotide-gated CNGA1 ion channel by molecular dynamics simulations - Nature
• Dynamicasome—a molecular dynamics-guided and AI-driven pathogenicity prediction catalogue for all genetic mutations | Communications Biology - Nature
• Molecular dynamics study of urea adsorption on nitrogen and phosphorus doped carbon nanotubes for artificial kidney devices - Nature
• Bridging cell morphological behaviors and molecular dynamics in multi-modal spatial omics with MorphLink - Nature
• Molecular Dynamics of Acid Waste Gas Replacing Oil in Hydrated Mineral Nanopores: Implications for Shale Oil Recovery and Acid Gas Storage - ACS Publications
• Molecular dynamics insights into non-covalent functionalization of boron nitride nanotubes for doxorubicin delivery - Nature
• An artificial intelligence accelerated ab initio molecular dynamics dataset for electrochemical interfaces | Scientific Data - Nature
• Molecular dynamics-based explanation of the reinforcement geometry effects on CNT/graphene-reinforced Al - Nature
• Maximizing OpenMM Molecular Dynamics Throughput with NVIDIA Multi-Process Service - NVIDIA Developer
• Bioinformatics approach for discovery of potential lead compound of NSP6 of SARS-CoV-2 using structure based virtual screening and molecular dynamics simulations - Nature
• Molecular dynamics insights into the adsorption mechanism of acidic gases over iron based metal organic frameworks - Nature
• Molecular dynamics guided identification of a brighter variant of superfolder Green Fluorescent Protein with increased photobleaching resistance | Communications Chemistry - Nature
• Announcement: New Book on Molecular Dynamics Explores Uncertainty and Innovation - UCL | University College London
• Understanding the molecular insights of marketed liposomal drugs using molecular dynamics simulations of reduced scale coarse-grained models - Nature
• Ab initio characterization of protein molecular dynamics with AI2BMD - Nature
• Molecular dynamics-based computational investigations on the influence of tumor suppressor p53 binding protein against other proteins/peptides | Scientific Reports - Nature
• Best practices for running molecular dynamics simulations on AWS Graviton3E - Amazon Web Services (AWS)
• Convergence and equilibrium in molecular dynamics simulations - Nature
• High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy - Nature
• Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians - Nature
• Molecular dynamics on quantum annealers - Nature
• Molecular dynamics in multidimensional space explains how mutations affect the association path of neomycin to a riboswitch - PNAS
• Molecular dynamics simulations suggest possible activation and deactivation pathways in the hERG channel - Nature
• Implementing reactivity in molecular dynamics simulations with harmonic force fields - Nature
• Ab initio molecular dynamics: Concepts, recent developments, and future trends - PNAS
• Molecular Dynamics Simulation of Heat Transport in Gate-All-Around Transistors - National Institute of Standards and Technology (.gov)
• Molecular Dynamics simulations and Computational methods in Life Science - Nature
• Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange - Nature
• Unlocking the power of Azure for Molecular Dynamics - Microsoft Azure
• Large scale investigation of GPCR molecular dynamics data uncovers allosteric sites and lateral gateways - Nature
• Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution - Nature
• Deep learning for discriminating non-trivial conformational changes in molecular dynamics simulations of SARS-CoV-2 spike-ACE2 - Nature
• Utilizing machine learning and molecular dynamics for enhanced drug delivery in nanoparticle systems - Nature
• Comparative molecular dynamics simulations of pathogenic and non-pathogenic huntingtin protein monomers and dimers - Frontiers
• Multi-scale molecular dynamics simulations of enhanced energy transfer in organic molecules under strong coupling - Nature
• From complex data to clear insights: visualizing molecular dynamics trajectories - Frontiers
• Molecular dynamics simulation study of doxorubicin adsorption on functionalized carbon nanotubes with folic acid and tryptophan - Nature
• Molecular dynamics simulation and analysis of pre-crystallization layer between liquid and solid states - Nature
• Towards exact molecular dynamics simulations with machine-learned force fields - Nature
• Accelerating charge estimation in molecular dynamics simulations using physics-informed neural networks: corrosion applications - Nature
• Computational design and molecular dynamics simulations suggest the mode of substrate binding in ceramide synthases - Nature
• Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties - Nature
• Molecular dynamics simulation of film water thickness and properties at different interfaces in partially saturated frozen soil systems - Nature
• Exploring ligand binding pathways on proteins using hypersound-accelerated molecular dynamics - Nature
• Single-molecule imaging and molecular dynamics simulations reveal early activation of the MET receptor in cells - Nature
• A fine-tuned large language model based molecular dynamics agent for code generation to obtain material thermodynamic parameters - Nature
• Cerebras Sets New World Record in Molecular Dynamics at 1.1 Million Simulations per Second — 748X Faster than the World’s #1 Supercomputer ‘Frontier’ - Cerebras
• Machine learning-driven molecular dynamics unveils a bulk phase transformation driving ammonia synthesis on barium hydride - Nature
• Assessment of machine learning models trained by molecular dynamics simulations results for inferring ethanol adsorption on an aluminium surface - Nature
• Integrating molecular dynamics simulation with small- and wide-angle X-ray scattering to unravel the flexibility, antigen-blocking, and protease-restoring functions in a hindrance-based pro-antibody - Wiley Online Library
• Molecular dynamics simulation of carbon nanotube growth under a tensile strain - Nature
• RadonPy: automated physical property calculation using all-atom classical molecular dynamics simulations for polymer informatics | npj Computational Materials - Nature
• Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials - Nature
• Molecular dynamics and protein function - PNAS