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Items: 1 to 20 of 91

1.

Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.

Zhang B, Kilburg D, Eastman P, Pande VS, Gallicchio E.

J Comput Chem. 2017 Apr 15;38(10):740-752. doi: 10.1002/jcc.24745. Epub 2017 Feb 4.

PMID:
28160511
2.
3.

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.

Ufimtsev IS, Martínez TJ.

J Chem Theory Comput. 2008 Feb;4(2):222-31. doi: 10.1021/ct700268q.

PMID:
26620654
4.

Fully 3D list-mode time-of-flight PET image reconstruction on GPUs using CUDA.

Cui JY, Pratx G, Prevrhal S, Levin CS.

Med Phys. 2011 Dec;38(12):6775-86. doi: 10.1118/1.3661998.

PMID:
22149859
5.

Acceleration of the GAMESS-UK electronic structure package on graphical processing units.

Wilkinson KA, Sherwood P, Guest MF, Naidoo KJ.

J Comput Chem. 2011 Jul 30;32(10):2313-8. doi: 10.1002/jcc.21815. Epub 2011 May 3.

PMID:
21541963
6.

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models.

Liu F, Luehr N, Kulik HJ, Martínez TJ.

J Chem Theory Comput. 2015 Jul 14;11(7):3131-44. doi: 10.1021/acs.jctc.5b00370.

PMID:
26575750
7.

GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations.

Tanner DE, Phillips JC, Schulten K.

J Chem Theory Comput. 2012 Jul 10;8(7):2521-2530. Epub 2012 Jun 15.

8.

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs).

Ganesan N, Bauer BA, Lucas TR, Patel S, Taufer M.

J Comput Chem. 2011 Nov 15;32(14):2958-73. doi: 10.1002/jcc.21871. Epub 2011 Jul 26.

9.

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.

Hohenstein EG, Luehr N, Ufimtsev IS, Martínez TJ.

J Chem Phys. 2015 Jun 14;142(22):224103. doi: 10.1063/1.4921956.

PMID:
26071697
10.

Accelerating Density Functional Calculations with Graphics Processing Unit.

Yasuda K.

J Chem Theory Comput. 2008 Aug;4(8):1230-6. doi: 10.1021/ct8001046.

PMID:
26631699
11.

Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.

Fernandes KD, Renison CA, Naidoo KJ.

J Comput Chem. 2015 Jul 5;36(18):1399-409. doi: 10.1002/jcc.23936. Epub 2015 May 14.

PMID:
25975763
12.

An Implementation of the Smooth Particle Mesh Ewald Method on GPU Hardware.

Harvey MJ, De Fabritiis G.

J Chem Theory Comput. 2009 Sep 8;5(9):2371-7. doi: 10.1021/ct900275y.

PMID:
26616618
14.

PAPER--accelerating parallel evaluations of ROCS.

Haque IS, Pande VS.

J Comput Chem. 2010 Jan 15;31(1):117-32. doi: 10.1002/jcc.21307.

PMID:
19421991
15.

CUSA and CUDE: GPU-accelerated methods for estimating solvent accessible surface area and desolvation.

Dynerman D, Butzlaff E, Mitchell JC.

J Comput Biol. 2009 Apr;16(4):523-37. doi: 10.1089/cmb.2008.0157.

PMID:
19361325
16.

Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing units.

Hernández-Esparza R, Mejía-Chica SM, Zapata-Escobar AD, Guevara-García A, Martínez-Melchor A, Hernández-Pérez JM, Vargas R, Garza J.

J Comput Chem. 2014 Dec 5;35(31):2272-8. doi: 10.1002/jcc.23752.

PMID:
25345784
17.

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

Andrade X, Aspuru-Guzik A.

J Chem Theory Comput. 2013 Oct 8;9(10):4360-73. doi: 10.1021/ct400520e. Epub 2013 Sep 4.

PMID:
26589153
18.

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

Liao T, Zhang Y, Kekenes-Huskey PM, Cheng Y, Michailova A, McCulloch AD, Holst M, McCammon JA.

Mol Based Math Biol. 2013 Jul;1. doi: 10.2478/mlbmb-2013-0009.

19.

Multi-GPU implementation of a VMAT treatment plan optimization algorithm.

Tian Z, Peng F, Folkerts M, Tan J, Jia X, Jiang SB.

Med Phys. 2015 Jun;42(6):2841-52. doi: 10.1118/1.4919742.

PMID:
26127037
20.

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