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Molecular Dynamics Inc machine learning potentials
Machine Learning Potentials, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/machine+learning/learning+machine/pm42277131-331-10-6
Average 86 stars, based on 1 article reviews

machine learning potentials - by Bioz Stars, 2026-09

86/100 stars

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Article Title: Theoretical study on the bases-enhanced formic sulfuric anhydride nucleation: A new insight from the mechanism, dynamics, and atmospheric impact.
Article Snippet: The formation of formic sulfuric anhydride (FSA) through gas-phase reactions between sulfur trioxide and formic acid represents a potentially important pathway in atmospheric aerosol nucleation processes.. However, the nucleation mechanisms and roles of FSA are not fully understood.. The formation mechanism and kinetics of FSA with common atmospheric base precursors, including ammonia, methylamine, dimethylamine, urea clusters, and their hydration clusters were investigated in this study.

Article Title: 2D nanoconfinement distorts the solvation structure of hydroxide but not of hydronium.
Article Snippet: By employing machine learning-based molecular dynamics simulations with rst-principles accuracy, we accessed time and length scales far beyond the reach of conventional AIMD, enabling a statistically converged, microscopic description of ion behavior under 2D connement.

Article Title: The Dual Role of Ga in LLZTO: Improved Interface Contact versus Accelerated Failure.
Article Snippet: The cubic phase Li7La3Zr2O12 (c-LLZO) has garnered significant attention as a crucial solid-state electrolyte material for high-energy-density Li metal batteries due to its exceptional chemical stability and safety characteristics.. Ga-doped LLZO (Ga-LLZO) has emerged as one of the leading systems owing to its superior ionic conductivity; however, the interfacial instability between GaLLZO and Li metal and its underlying mechanisms remain inadequately understood.. This study systematically modulated the Ga content in Li6.4GaxLa3Zr2−(0.6−3x)Ta0.6−3xO12 (GaxTa0.6−3x).

Article Title: Hydrogen site-dependent physical properties of hydrous magnesium silicates in the mantle transition zone.
Article Snippet: Furthermore, using machine learning-enhanced molecular dynamics, we discover double superionicity in hydrous wadsleyite and ringwoodite at temperatures exceeding 2000 K, wherein both H+ and Mg2+ exhibit high ionic mobility.

Activation Assay:

Article Title: RNA Dynamics and Interactions Revealed Through Atomistic Simulations.
Article Snippet: RNA function is deeply intertwined with its conformational dynamics.. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated molecules and complexes with ions, small molecules, or proteins.. We highlight how enhanced sampling techniques and integrative approaches can improve both the precision and accuracy of the resulting structural ensembles.

Functional Assay:

Article Title: The Importance of Being Imperfect: Structure and Function of Bacterial Amyloid.
Article Snippet: .. Molecular dynamics simulations capture fibril dynamics, and the growing role of machine learning and AI-assisted modeling accelerates structure prediction and functional annotation. ..

Solvent:

Article Title: Ab Initio Molecular Dynamics Simulations for Organic ChemistsIt is About Time!
Article Snippet: .. We also discuss emerging machine learning-based molecular dynamics which have found applications in photochemistry and solvent modeling. ..