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Molecular modeling on GPUs

Known as: Molecular modeling on GPU, OpenMM 
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. In 2007, NVIDIA introduced video… 
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Related topics

Related topics

29 relations
AbaloneApplication programming interfaceAssisted Model Building with Energy Refinement (AMBER)BigDFT

Broader (3)

Computational chemistryMolecular dynamicsMolecular modelling

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
Using Python for Mapping Molecular Dynamics Simulation Openmm Onto the Xeon Phi Architecture
In seeking to accelerate the mathematically intense engineering and scientific applications, parallel computing is used to bypass… 
2016
2016
GPU-Accelerated Molecular Dynamics: Energy Consumption and Performance
Energy consumption of hybrid systems is an actual problem of modern high-performance computing. The trade-off between power… 
2016
2016
Benchmarking MD systems simulations on the graphics processing unit and multi-core systems
Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can… 
2015
2015
Improved OpenMM algorithms for CUDA and OpenCL using new stochastic dynamics and the Berendsen thermostat
The simulations done in molecular dynamics (MD) are used to learn about the behavior of macromolecular systems. While analyzing… 
2015
2015
GPU Accelerated Molecular Dynamics with Method of Heterogeneous Load Balancing
Molecular Dynamics simulations are widely used to obtain a deeper understanding of chemical reactions, fluid flows, phase… 
2015
2015
Accelerating molecular simulations implication for rational drug design
The development and approval of new drugs is an expensive process. The total cost for the approval of a new compound is on… 
2015
2015
OpenMM accelerated MMTK
2014
2014
GPU Accelerated Molecular Dynamics Simulations for Protein-Protein Interaction of Ankyrin Complex
The ankyrin repeat (AR) can be used as a versatile scaffold for protein–protein interactions. It consists of a 33-residues… 
2014
2014
Quantum effects in molecular systems
This thesis presents two different approaches and applications where nuclear dynamics are treated quantum mechanically in order… 
2009
2009
GPU Acceleration of High-Speed Collision Molecular Dynamics Simulation
we discuss an implementation and optimization of GPU-accelerated Molecular Dynamics (MD) simulation of high-speed collision… 
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