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Journal Articles
- 2024
[j16]Maicon Pierre Lourenço
, Jirí Hostas, Colin Bellinger, Alain Tchagang, Dennis R. Salahub:
Reinforcement learning for in silico determination of adsorbate - substrate structures. J. Comput. Chem. 45(15): 1289-1302 (2024)- [j15]Lizandra Barrios Herrera, Maicon Pierre Lourenço, Jirí Hostas, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub:
Active-learning for global optimization of Ni-Ceria nanoparticles: The case of Ce4-xNixO8-x (x = 1, 2, 3). J. Comput. Chem. 45(19, July): 1643-1656 (2024) - 2023
- [j14]Maicon Pierre Lourenço, Jirí Hostas, Lizandra Barrios Herrera, Patrizia Calaminici, Andreas M. Köster, Alain Tchagang, Dennis R. Salahub:
GAMaterial - A genetic-algorithm software for material design and discovery. J. Comput. Chem. 44(7): 814-823 (2023) - 2022
- [j13]Mosayeb Naseri, Jaafar Jalilian, Dennis R. Salahub, Maicon Pierre Lourenço, Ghasem Rezaei:
Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon. Comput. 10(2): 19 (2022) - [j12]Yanyi Chu, Yan Zhang, Qiankun Wang, Lingfeng Zhang, Xuhong Wang, Yanjing Wang, Dennis Russell Salahub, Qin Xu, Jianmin Wang, Xue Jiang, Yi Xiong, Dong-Qing Wei:
A transformer-based model to predict peptide-HLA class I binding and optimize mutated peptides for vaccine design. Nat. Mach. Intell. 4(3): 300-311 (2022) - [j11]Rishabh Rishabh, Hadi Zadeh-Haghighi, Dennis R. Salahub, Christoph Simon:
Radical pairs may explain reactive oxygen species-mediated effects of hypomagnetic field on neurogenesis. PLoS Comput. Biol. 18(6) (2022) - 2021
- [j10]Yanyi Chu, Aman Chandra Kaushik, Xiangeng Wang, Wei Wang, Yufang Zhang, Xiaoqi Shan, Dennis Russell Salahub, Yi Xiong, Dong-Qing Wei:
DTI-CDF: a cascade deep forest model towards the prediction of drug-target interactions based on hybrid features. Briefings Bioinform. 22(1): 451-462 (2021) - [j9]Yanyi Chu, Xiaoqi Shan, Tianhang Chen, Mingming Jiang, Yanjing Wang, Qiankun Wang, Dennis Russell Salahub, Yi Xiong, Dong-Qing Wei:
DTI-MLCD: predicting drug-target interactions using multi-label learning with community detection method. Briefings Bioinform. 22(3) (2021) - [j8]Yanyi Chu, Xuhong Wang, Qiuying Dai, Yanjing Wang, Qiankun Wang, Shaoliang Peng, Xiaoyong Wei, Jingfei Qiu, Dennis Russell Salahub, Yi Xiong, Dong-Qing Wei:
MDA-GCNFTG: identifying miRNA-disease associations based on graph convolutional networks via graph sampling through the feature and topology graph. Briefings Bioinform. 22(6) (2021) - 2011
- [j7]Aurélien de la Lande, Dennis R. Salahub, Jacques Maddaluno, Anthony Scemama, Julien Pilmé, Olivier Parisel, Helene Gerard, Michel Caffarel, Jean-Philip Piquemal:
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. J. Comput. Chem. 32(6): 1178-1182 (2011) - 2010
- [j6]Bogdan Lev, Rui Zhang, Aurélien de la Lande, Dennis R. Salahub, Sergei Yu Noskov:
The QM-MM interface for CHARMM-deMon. J. Comput. Chem. 31(5): 1015-1023 (2010) - 2007
- [j5]Petr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub:
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J. Comput. Chem. 28(2): 555-569 (2007) - 2004
- [j4]Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub:
Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. J. Comput. Chem. 25(6): 823-834 (2004) - 2003
- [j3]Suzanne W. Sirois, Emil I. Proynov, Jean-François Truchon, Christos M. Tsoukas, Dennis R. Salahub:
A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft. J. Comput. Chem. 24(9): 1110-1119 (2003) - 1997
- [j2]T. Nguyen Dzung, Andrew C. Scheiner, Jan W. Andzelm, Suzanne W. Sirois, Dennis R. Salahub, Arnold T. Hagler:
A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment. J. Comput. Chem. 18(13): 1609-1631 (1997) - 1995
- [j1]Jan W. Andzelm, T. Nguyen Dzung, Rolf Eggenberger, Dennis R. Salahub, Arnold T. Hagler:
Applications of the Adiabatic Connection Method to Conformational Equilibria and Reactions Involving Formic Acid. Comput. Chem. 19(3): 145-154 (1995)
Coauthor Index
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