A computer implemented method of generation of statistically uncorrelated molecule’s conformations and computer programs

Summary of the technology

A CUDA‐platform‐based parallel implementation of the Rosenbluth molecular generation methods that outperform by a factor of up to 2,000 times an equivalent implementation on single CPU processor. This boost will greatly shorten the simulation time in static Monte Carlo simulation related with Rosenbluth algorithm. With growing popularity and performance of GPU structure, this method can be applied on different platforms and operating system serve a huge benefits in simulation efficiency with the same accuracy compared with CPU calculation. The present patent break the performance bottleneck of existing molecular conformation generating methods, significantly improving the parallel performance, and has broad application prospects in the static Monte Carlo simulation of high resolution.

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New and innovative aspects

Significantly improvement of parallel performance as fast as up to 2,000 times. This is the first implementation of Rosenbluth methods on GPUs and such speed improvement have not been achieved previously.

The architecture of the molecule and molecular parameters thereof, including the number of composing subunits, the size and type of subunits, the connectivity of subunits, bond lengths and optionally restrictions on the angles, are further defined by a user.

Preferably, the initialization of the GPU involves a complete initialization executed without any memory pre-consumption.

Main advantages of its use

  • A significantly improvement of parallel performance as fast as up to 2000 times.
  • The speed improvement have not been achieved previously.
  • Universal method that can be applied into Monte Carlo simulation on different platforms and operating systems.


  • Application for improve 2,000 times GPU speed.
  • Application for all static Monte Carlo simulation software as a speed up library.
  • Application for molecular software implemented in GPU to increases its simulation speed.

Intellectual property status

European Patent Application.

Current development status

Ready to use.

Desired business relationship

Patent licensing and services.

Intellectual property status

  • Patent already applied for
  • Patent application number :EP16382045.9

Related Keywords

  • Advanced Systems Architecture
  • Artificial Intelligence (AI)
  • Computer Games
  • Computer Hardware
  • Computer Technology/Graphics, Meta Computing
  • Data Processing / Data Interchange, Middleware
  • Simulation
  • GPU
  • simulation software
  • 3D Grains simulation
  • Monte Carlo Simulation
  • Biomolecular Simulation
  • Parallel and Distributed Simulation
  • Molecular Dynamics Simulation
  • Computer Simulation
  • computational simulation
  • graphics processing units (GPUs)
  • parallelization
  • conformation
  • high speed simulation

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