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1. Research on Gas Diffusion Behavior in Three-Element Mixed Insulation Oil-Paper Composite System

2. MD-Bench: A Generic Proxy-App Toolbox for State-of-the-Art Molecular Dynamics Algorithms

3. GPU-Based Molecular Dynamics of Turbulent Liquid Flows with OpenMM

4. Experimental and Computer Study of Molecular Dynamics of a New Pyridazine Derivative

5. MDProcessing.jl: Julia Programming Language Application for Molecular Dynamics Trajectory Processing

6. Breaking Down the Parallel Performance of GROMACS, a High-Performance Molecular Dynamics Software

7. Feasibility Study of Molecular Dynamics Kernels Exploitation Using EngineCL

8. Quantum Effects on 1/2[111] Edge Dislocation Motion in Hydrogen-Charged Fe from Ring-Polymer Molecular Dynamics

9. Investigation of the Efficiency of Vibration-Assisted Nano-Grinding with Molecular Dynamics

11. Pseudo-semantic Approach to Study Model Membranes

12. Molecular Dynamics Performance Evaluation with Modern Computer Architecture

13. Supercomputer Simulation of Promising Nanocomposite Anode Materials for Lithium-Ion Batteries: New Results

14. The Performance Test and Optimization of Crystal-MD Program on Tianhe-2

15. Digital Rock Modeling of a Terrigenous Oil and Gas Reservoirs for Predicting Rock Permeability with Its Fitting Using Machine Learning

16. Examination of Clastic Oil and Gas Reservoir Rock Permeability Modeling by Molecular Dynamics Simulation Using High-Performance Computing

17. Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O

19. Small-Scale Machining Simulations

20. Understanding the Scalability of Molecular Simulation Using Empirical Performance Modeling

21. Multiscale Mathematical Modeling of the Metal Nanoparticles Motion in a Gas Flow

22. Diffusion Mechanism of Small Helium-Vacancy Clusters in BCC Fe and Fe-10%Cr Alloy

24. Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer

25. Molecular Dynamic Modeling of Long-Range Effect in Metals Exposed to Nanoclusters

26. Understanding Chromatin Structure: Efficient Computational Implementation of Polymer Physics Models

27. Benchmarking Molecular Dynamics with OpenCL on Many-Core Architectures

28. Fragment Based Molecular Dynamics for Drug Design

29. Proteins Flexibility as a Criterion for Elucidation of Activating Mutants in Personalized Cancer Medicine

30. Sampling in In Silico Biomolecular Studies: Single-Stage Experiments vs Multiscale Approaches

31. Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor

32. Supercomputer Simulation of Components and Processes in the New Type Li-ion Power Sources

33. Computer-Based Technologies for Virtual Screening and Analysis of Chemical Compounds Promising for Anti-HIV-1 Drug Design

34. Calculation of Kinetic Coefficients for Real Gases on Example of Nitrogen

35. Numerical Modelling of Ion Transport in 5-HT3 Serotonin Receptor Using Molecular Dynamics

36. Ab Initio Description of Optoelectronic Properties at Defective Interfaces in Solar Cells

37. Accelerating Molecular Dynamics Simulations on Heterogeneous Architecture

38. Parallel Software for Simulation of Nonlinear Processes in Technical Microsystems

44. Clustering Protein Structures with Hadoop

46. ExaStamp: A Parallel Framework for Molecular Dynamics on Heterogeneous Clusters

47. Grand Challenge in Life Science on K Computer

48. Optimization of Intermolecular Interaction Potential Energy Parameters for Monte-Carlo and Molecular Dynamics Simulations

49. Bioinformatic Software Developments in Spain

50. Optimization Using a New Bio-inspired Approach