publication . Article . Preprint . 2018

Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations

Hideo null;
  • Published: 24 Jan 2018
Abstract
Comment: 26 pages, 3 figures, 4 tables
Subjects
free text keywords: Biochemistry, Beta sheet, Protein structure, Fragment molecular orbital, Interaction energy, Molecular biology, Alpha helix, Chemistry, Crystallography, Physics - Chemical Physics, Physics - Computational Physics

[2] Q. V. Le, M. Ranzato, R. Monga, M. Devin, K. Chen, G. S. Corrado, J. Dean, A. Y. Ng, [3] Y. LeCun, Y. Bengio, G. Hinton, Nature 521 (2015) 436-444.

[4] G. B. Goh, N. O. Hodas, A. Vishnu, J. Comput. Chem. 38 (2017) 1291-1307. [10] H. Altae-Tran, B. Ramsundar, A. S. Pappu, V. Pande, ACS Cent. Sci. 3 (2017) [15] D.G. Fedorov, T. Nagata, K. Kitaura, Phys. Chem. Chem. Phys. 14 (2012) [25] D.A. Case, T.E. Cheatham, III, T. Darden, H. Gohlke, R. Luo, K.M. Merz, Jr., A. Onufriev, C. Simmerling, B. Wang, R. Woods, J. Comput. Chem. 26 (2005) 1668-1688.

[31] W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 56 (1972) 2257-2261.

[32] K. Takematsu, K. Fukuzawa, K. Omagari, S. Nakajima, K. Nakajima, Y. Mochizuki, T. Nakano, H. Watanabe, S. Tanaka, J. Phys. Chem. B 113 (2009) 4991-4994.

[33] MNIST; <http://yann.lecun.com/exdb/mnist/>.

[34] ImageNet; <http://www.image-net.org/>.

[35] IrFanView; <http://www.irfanview.com/>.

[36] OpenCV; <http://opencv.org/>.

[37] NumPy; <http://www.numpy.org/>.

[38] Y. Mochizuki, A. Okusawa, Keisankogaku, 22 (2017) 3539-3542 (in Japanese).

Abstract
Comment: 26 pages, 3 figures, 4 tables
Subjects
free text keywords: Biochemistry, Beta sheet, Protein structure, Fragment molecular orbital, Interaction energy, Molecular biology, Alpha helix, Chemistry, Crystallography, Physics - Chemical Physics, Physics - Computational Physics

[2] Q. V. Le, M. Ranzato, R. Monga, M. Devin, K. Chen, G. S. Corrado, J. Dean, A. Y. Ng, [3] Y. LeCun, Y. Bengio, G. Hinton, Nature 521 (2015) 436-444.

[4] G. B. Goh, N. O. Hodas, A. Vishnu, J. Comput. Chem. 38 (2017) 1291-1307. [10] H. Altae-Tran, B. Ramsundar, A. S. Pappu, V. Pande, ACS Cent. Sci. 3 (2017) [15] D.G. Fedorov, T. Nagata, K. Kitaura, Phys. Chem. Chem. Phys. 14 (2012) [25] D.A. Case, T.E. Cheatham, III, T. Darden, H. Gohlke, R. Luo, K.M. Merz, Jr., A. Onufriev, C. Simmerling, B. Wang, R. Woods, J. Comput. Chem. 26 (2005) 1668-1688.

[31] W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 56 (1972) 2257-2261.

[32] K. Takematsu, K. Fukuzawa, K. Omagari, S. Nakajima, K. Nakajima, Y. Mochizuki, T. Nakano, H. Watanabe, S. Tanaka, J. Phys. Chem. B 113 (2009) 4991-4994.

[33] MNIST; <http://yann.lecun.com/exdb/mnist/>.

[34] ImageNet; <http://www.image-net.org/>.

[35] IrFanView; <http://www.irfanview.com/>.

[36] OpenCV; <http://opencv.org/>.

[37] NumPy; <http://www.numpy.org/>.

[38] Y. Mochizuki, A. Okusawa, Keisankogaku, 22 (2017) 3539-3542 (in Japanese).

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