Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 23

Results: 10

Incorporating deep learning with convolutional neural networks and position specific scoring matrices for identifying electron transport proteins.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 2000, doi. 10.1002/jcc.24842

By:

Le, Nguyen‐Quoc‐Khanh;
Ho, Quang‐Thai;
Ou, Yu‐Yen

Publication type:

Article

Efficient estimation of binding free energies between peptides and an MHC class II molecule using coarse-grained molecular dynamics simulations with a weighted histogram analysis method.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 2007, doi. 10.1002/jcc.24845

By:

Huang, Ming;
Huang, Wenjun;
Wen, Fei;
Larson, Ronald G.

Publication type:

Article

On low-lying excited states of extended nanographenes.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 2020, doi. 10.1002/jcc.24846

By:

Tsuneda, Takao;
Singh, Raman K.;
Nakata, Ayako

Publication type:

Article

Calculation of photoionization differential cross sections using complex Gauss-type orbitals.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 2030, doi. 10.1002/jcc.24848

By:

Matsuzaki, Rei;
Yabushita, Satoshi

Publication type:

Article

Cover Image, Volume 38, Issue 23.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 23, p. i, doi. 10.1002/jcc.24889
Publication type:: Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 1981, doi. 10.1002/jcc.24640
Publication type:: Article

Accurate van der Waals force field for gas adsorption in porous materials.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 1991, doi. 10.1002/jcc.24832

By:

Sun, Lei;
Yang, Li;
Zhang, Ya‐Dong;
Shi, Qi;
Lu, Rui‐Feng;
Deng, Wei‐Qiao

Publication type:

Article

Rapid and accurate assessment of GPCR-ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 1987, doi. 10.1002/jcc.24850

By:

Morao, Inaki;
Fedorov, Dmitri G.;
Robinson, Roger;
Southey, Michelle;
Townsend‐Nicholson, Andrea;
Bodkin, Mike J.;
Heifetz, Alexander

Publication type:

Article

Nitrogen-doped C<sub>60</sub> as a robust catalyst for CO oxidation.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 2041, doi. 10.1002/jcc.24851

By:

Lin, I‐Hsiang;
Lu, Yu‐Huan;
Chen, Hsin‐Tsung

Publication type:

Article

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 23, p. 2047, doi. 10.1002/jcc.24853

By:

Harger, Matthew;
Li, Daniel;
Wang, Zhi;
Dalby, Kevin;
Lagardère, Louis;
Piquemal, Jean‐Philip;
Ponder, Jay;
Ren, Pengyu

Publication type:

Article