graphical processing units (gpus) (Molecular Dynamics Inc)
90
Structured Review
Molecular Dynamics Inc
graphical processing units (gpus)
Graphical Processing Units (Gpus), supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/graphical+processing+units+(gpus)/graphical+processing+units++gpus+/pm40028910-379-24-18
Average 90 stars, based on 1 article reviews
Graphical Processing Units (Gpus), supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/graphical+processing+units+(gpus)/graphical+processing+units++gpus+/pm40028910-379-24-18
Average 90 stars, based on 1 article reviews
graphical processing units (gpus) - by Bioz Stars,
2026-10
90/100 stars
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other:Article Title: Faster Self-Consistent Field (SCF) Calculations on GPU Clusters. Article Snippet: A novel implementation of the self-consistent field (SCF) procedure specifically designed for high-performance execution on multiple graphics processing units (GPUs) is presented.. The algorithm offloads to GPUs the three major computational stages of the SCF, namely, the calculation of oneelectron integrals, the calculation and digestion of electron repulsion integrals, and the diagonalization of the Fock matrix, including SCF acceleration via DIIS.. Performance results for a variety of test molecules and basis sets show remarkable speedups with respect to the state-of-the-art parallel GAMESS CPU code and relative to other widely used GPU codes for both single and multi-GPU execution. Article Title: Strategic Design of Fluorescent Perylene-Modified Nucleic Acid Monomers: Position-, Phosphorylation-, and Linker-Dependent Control of Electron Transfer. Article Snippet: Synthetic fluorescent nucleotides (SFNs) have a wide variety of applications in biochemical tracking, imaging, and diagnostic assays.. There are many SFNs in active development to enhance their fluorescence wavelengths, environmental sensitivity, photostability, and photochemical/ photoswitchable properties.. However, there are few systematic theoretical studies of their fluorescence properties. Article Title: TeraChem Cloud: A High-Performance Computing Service for Scalable Distributed GPU-Accelerated Electronic Structure Calculations. Article Snippet: 2014, 169, 89−118. (90) Luehr, N.; Jin, A. G. B.; Martínez, Article Title: Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes. Article Snippet: ChemPhysChem 2014, 15, 3301−3319. (41) Luehr, N.; Jin, A. G. B.; Martínez, Article Title: Acceleration of Diffusion in Ab Initio Nanoreactor Molecular Dynamics and Application to Hydrogen Sulfide Oxidation. Article Snippet: The computational description of chemical reactivity can become extremely complex when multiple different reaction products and intermediates come into play, forming a chemical reaction network.. Therefore, computational methods for the automated construction of chemical reaction networks have been developed in the last decades.. One of these methods, ab initio nanoreactor molecular dynamics (NMD), is based on external forces enhancing reactivity by e.g., periodically compressing the system and allowing it to relax. Article Title: Application of Virtual Reality in Chemical Education Using Intermolecular Force Display System HaptiChem Article Snippet: Article Title: Microcompartment assembly around multicomponent fluid cargoes Article Snippet: We performed simulations using the Langevin dynamics algorithm in HOOMD [which uses graphical processing units (GPUs) to accelerate Article Title: Tuning the Quantum Chemical Properties of Flavins via Modification at C8. Article Snippet: Flavins are central to countless enzymes but display different reactivities depending on their environments.. This is understood to reflect modulation of the flavin electronic structure.. To understand changes in orbital natures, energies, and correlation over the ring system, we begin by comparing seven flavin variants differing at C8, exploiting their different electronic spectra to validate quantum chemical calculations. |
