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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/graphics+processing+unit+gpu/graphical+processing+units++gpus+/pm40028910-379-24-18
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graphical processing units (gpus) - by Bioz Stars, 2026-09
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Article Title: Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA
Article Snippet: Molecular dynamics (MD) simulations were performed using graphics processing unit (GPU)-accelerated Amber16, with the ff14SB force field and TIP3P water model used to describe protein and water molecules, respectively.

Article Title: Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole-Conducting Organic Materials.
Article Snippet: Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications such as printed electronics, organic solar cells, and image sensors.. In order to discover new molecules that might show improved charge mobility, combined density functional theory (DFT) and molecular dynamics (MD) calculations were performed, guided by predictions from machine learning (ML).. A ML model was constructed based on 32 values of theoretically calculated hole Page 1 of 39 ACS Paragon Plus Environment The Journal of Physical Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 mobilities for thiophene derivatives, benzodifuran derivatives, a carbazole derivative and a perylene diimide derivative with the maximum value of 10-1.96 cm2/(Vs).

Article Title: The effect of NaF and ZnO on regulating the network topological structure of CsPbBr3 quantum dots-embedded sodium borosilicate glass for energy-efficient dust indicator
Article Snippet: All-inorganic CsPbX3 (X = Cl, Br, I) perovskite quantum dots (QDs) exhibit substantial potential in optoelectronics, rendering them valuable materials for next-generation lighting.. However, the high cost and substantial usage of Cs present challenges.. This study investigates the impact of NaF and/or ZnO modifiers on the network topological structure of CsPbBr3 QDs-embedded sodium borosilicate (SBS) glass.

Article Title: Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment.
Article Snippet: Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and fused thiophenes are in high demand for applications in printed electronics.. In order to discover new molecules in the heteroacene family that might show improved charge mobility, a massive theoretical screen of hole conducting properties of molecules was performed by using cloud computing environment.. Over 7,000,000 structures of fused furans, thiophenes and selenophenes were generated and 250,000 structures were randomly selected to perform DFT (Density Functional Theory) calculations of hole reorganization energies.

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Article Title: Processing of the abasic sites clustered with the benzo[a]pyrene adducts by the base excision repair enzymes.
Article Snippet: Accepted Manuscript Title: Processing of the abasic sites clustered with the benzo[a]pyrene adducts by the base excision repair enzymes Author: Lidia V. Starostenko Nadejda I. Rechkunova Natalia A. Lebedeva Alexander A. Lomzov Vladimir V. Koval Olga I. Lavrik PII: S1568-7864(16)30174-4 DOI: http://dx.doi.org/doi:10.1016/j.dnarep.2016.12.007 Reference: DNAREP 2322 To appear in: DNA Repair Received date: 12-7-2016 Revised date: 2-11-2016 Accepted date: 12-12-2016 Please cite this article as: Lidia V.Starostenko, Nadejda I.Rechkunova, Natalia A.Lebedeva, Alexander A.Lomzov, Vladimir V.Koval, Olga I.Lavrik, Processing of the abasic sites clustered with the benzo[a]pyrene adducts by the base excision repair enzymes, DNA Repair http://dx.doi.org/10.1016/j.dnarep.2016.12.007 This is a PDF file of an unedited manuscript that has been accepted for publication.. As a service to our customers we are providing this early version of the manuscript.. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form.

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Article Title: Processing of the abasic sites clustered with the benzo[a]pyrene adducts by the base excision repair enzymes.
Article Snippet: Accepted Manuscript Title: Processing of the abasic sites clustered with the benzo[a]pyrene adducts by the base excision repair enzymes Author: Lidia V. Starostenko Nadejda I. Rechkunova Natalia A. Lebedeva Alexander A. Lomzov Vladimir V. Koval Olga I. Lavrik PII: S1568-7864(16)30174-4 DOI: http://dx.doi.org/doi:10.1016/j.dnarep.2016.12.007 Reference: DNAREP 2322 To appear in: DNA Repair Received date: 12-7-2016 Revised date: 2-11-2016 Accepted date: 12-12-2016 Please cite this article as: Lidia V.Starostenko, Nadejda I.Rechkunova, Natalia A.Lebedeva, Alexander A.Lomzov, Vladimir V.Koval, Olga I.Lavrik, Processing of the abasic sites clustered with the benzo[a]pyrene adducts by the base excision repair enzymes, DNA Repair http://dx.doi.org/10.1016/j.dnarep.2016.12.007 This is a PDF file of an unedited manuscript that has been accepted for publication.. As a service to our customers we are providing this early version of the manuscript.. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form.



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CPU Intel-Core i9 and  GPU  computation time in minutes for the different cases of N using the BHM approach for solving the CH equation in  3D  with random initial condition.

Journal: AIMS mathematics

Article Title: Efficient numerical approaches with accelerated graphics processing unit (GPU) computations for Poisson problems and Cahn-Hilliard equations

doi: 10.3934/math.20241334

Figure Lengend Snippet: CPU Intel-Core i9 and GPU computation time in minutes for the different cases of N using the BHM approach for solving the CH equation in 3D with random initial condition.

Article Snippet: Finally, we also show how to speed up 3D simulations by performing graphics processing unit (GPU) computations by using simple MATLAB commands.

Techniques: