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A community effort in SARS‐CoV‐2 drug discovery.
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- Molecular Informatics, 2024, v. 43, n. 1, p. 1, doi. 10.1002/minf.202300262
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- Article
Universal fragment descriptors for predicting properties of inorganic crystals.
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- Nature Communications, 2017, v. 8, n. 6, p. 15679, doi. 10.1038/ncomms15679
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- Article
Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.
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- Journal of Molecular Modeling, 2012, v. 18, n. 10, p. 4603, doi. 10.1007/s00894-012-1452-x
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- Article
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl- D-aspartate receptor.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1273, doi. 10.1007/s00894-011-1152-y
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- Article
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications.
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- Advanced Theory & Simulations, 2020, v. 3, n. 11, p. 1, doi. 10.1002/adts.202000029
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- Article
Predicting Thermal Properties of Crystals Using Machine Learning.
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- Advanced Theory & Simulations, 2020, v. 3, n. 2, p. 1, doi. 10.1002/adts.201900208
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- Article
Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches.
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- Advanced Theory & Simulations, 2019, v. 2, n. 1, p. N.PAG, doi. 10.1002/adts.201800128
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- Article
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules.
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- Scientific Data, 2020, v. 7, n. 1, p. 1, doi. 10.1038/s41597-020-0473-z
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- Article
Reaction of bicyclo[2.2.1]hept-5-ene-endo-2-ylmethylamine and nitrophenyl glycidyl ethers.
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- Journal of Physical Organic Chemistry, 2011, v. 24, n. 8, p. 705, doi. 10.1002/poc.1815
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- Article
Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides.
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- Bioinformatics, 2019, v. 35, n. 19, p. 3584, doi. 10.1093/bioinformatics/btz127
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- Article
Teaching a neural network to attach and detach electrons from molecules.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-24904-0
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- Article
Crowdsourced mapping of unexplored target space of kinase inhibitors.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-23165-1
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- Article
Learning molecular potentials with neural networks.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 2, p. 1, doi. 10.1002/wcms.1564
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- Article
Mechanical properties of silicon nanowires.
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- WIREs: Computational Molecular Science, 2012, v. 2, n. 6, p. 817, doi. 10.1002/wcms.1108
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- Article
Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study.
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- Journal of Computational Chemistry, 2015, v. 36, n. 14, p. 1029, doi. 10.1002/jcc.23878
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- Article
Are the Reduction and Oxidation Properties of Nitrocompounds Dissolved in Water Different From Those Produced When Adsorbed on a Silica Surface? A DFT M05-2X Computational Study.
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- Journal of Computational Chemistry, 2015, v. 36, n. 8, p. 1029, doi. 10.1002/jcc.23878
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- Article
Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds.
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- Communications Chemistry, 2022, v. 5, n. 1, p. 1, doi. 10.1038/s42004-022-00733-0
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- Article
Artificial intelligence-enhanced quantum chemical method with broad applicability.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-27340-2
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- Article
Toward robust computational electrochemical predicting the environmental fate of organic pollutants.
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- Journal of Computational Chemistry, 2011, v. 32, n. 10, p. 2195, doi. 10.1002/jcc.21803
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- Article
Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
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- Journal of Computational Chemistry, 2007, v. 28, n. 9, p. 1598, doi. 10.1002/jcc.20696
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- Article
In silico structure-function analysis of E. cloacae nitroreductase.
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- Proteins, 2012, v. 80, n. 12, p. 2728, doi. 10.1002/prot.24157
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- Article
Comprehensive exploration of graphically defined reaction spaces.
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- Scientific Data, 2023, v. 10, n. 1, p. 1, doi. 10.1038/s41597-023-02043-z
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- Article
Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures.
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- Advanced Intelligent Systems (2640-4567), 2021, v. 3, n. 11, p. 1, doi. 10.1002/aisy.202100080
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- Article
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.
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- Nature Communications, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41467-019-10827-4
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- Article
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.
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- Nature Communications, 2019, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41467-019-10827-4
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- Article