Molecular surface

hgpu.org » Molecular surface

Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes

Tao Liao, Yongjie Zhang, Peter M. Kekenes-Huskey, Yuhui Cheng, Anushka Michailova, Andrew D. McCulloch, Michael Holst, J. Andrew McCammon

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Tags: Algorithms, Bioinformatics, Biology, Biomolecules, CUDA, KD-tree, Molecular surface, nVidia, nVidia GeForce GTX 680

August 9, 2013 by hgpu

A GPU-accelerated Direct-sum Boundary Integral Poisson-Boltzmann Solver

Weihua Geng, Ferosh Jacob

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Tags: Biomolecules, CUDA, Electrostatics, Linear Algebra, Mathematics, Molecular surface, Numerical Analysis, nVidia, Poisson Boltzmann, Tesla M2070

January 25, 2013 by hgpu

GPU Accelerated Molecular Surface Computing

Byungjoo Kim, Ku-Jin Kim, Joon-Kyung Seong

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Tags: Biochemistry, Chemistry, CUDA, KD-tree, Molecular surface, nVidia, nVidia GeForce GTX 590

February 26, 2012 by hgpu

Parallel Contour-Buildup Algorithm for the Molecular Surface

Michael Krone, Sebastian Grottel, Thomas Ertl

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Tags: Algorithms, Chemistry, CUDA, Molecular dynamics, Molecular surface, nVidia, nVidia GeForce GTX 580, Optimization, Pharmaceuticals, Visualization

December 20, 2011 by hgpu

Interactive Visualization of Molecular Surface Dynamics

Michael Krone, Katrin Bidmon, Thomas Ertl

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Tags: Chemistry, GLSL, Molecular dynamics, Molecular surface, nVidia, nVidia GeForce GTX 280, OpenGL, Rendering, Visualization

June 18, 2011 by hgpu

GPU-based triangulation of the van der Waals surface

S. Dias, A. Gomes

Tags: Biology, Chemistry, Molecular modeling, Molecular surface

May 14, 2011 by hgpu

Parallel, stochastic measurement of molecular surface area

D. Juba, A. Varshney

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Tags: Chemistry, Computational chemistry, CUDA, Molecular modeling, Molecular surface, nVidia, nVidia GeForce 8800 GTX

November 3, 2010 by hgpu

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

Profile Util library: A quick and easy way to get MPI, OpenMP and GPU runtime information

MaC: Mamba CPU performance predictor

MambaCPU: Enhanced Correlation Mining with State Space Models for CPU Performance Prediction

Mixed-precision finite element kernels

Mixed-precision finite element kernels and assembly: Rounding error analysis and hardware acceleration

SHMT: The Simultaneous and Heterogenous Multithreading project

General-Purpose Computing on Tensor Processors

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

Online Energy Optimization in GPUs: A Multi-Armed Bandit Approach

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high performance computing on graphics processing units: hgpu.org

Multi-core CPU or GPU-accelerated Multiscale Modeling for Biomolecular Complexes

A GPU-accelerated Direct-sum Boundary Integral Poisson-Boltzmann Solver

GPU Accelerated Molecular Surface Computing

Parallel Contour-Buildup Algorithm for the Molecular Surface

Interactive Visualization of Molecular Surface Dynamics

GPU-based triangulation of the van der Waals surface

Parallel, stochastic measurement of molecular surface area

Recent source codes

Kokkidio: Kokkos+Eigen - write fast, readable multi-platform code

LLaMA-Inference-Bench

MATAR

Over-synchronization in GPU Programs

profile_util: simple C++ library to report memory, timing, thread affinity

MaC: Mamba CPU performance predictor

Mixed-precision finite element kernels

SHMT: The Simultaneous and Heterogenous Multithreading project

Superpipeline: A Universal Approach for Reducing GPU Memory Usage in Large Models

EnergyUCB-Bandit

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