Ying Yang - Publications
Affiliations: | Purdue University, West Lafayette, IN, United States |
Area:
Computational ChemistryYear | Citation | Score | |||
---|---|---|---|---|---|
2020 | Mahmoud AH, Masters MR, Yang Y, Lill MA. Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning. Communications Chemistry. 3: 19. PMID 36703428 DOI: 10.1038/s42004-020-0261-x | 0.595 | |||
2019 | Mahmoud AH, Yang Y, Lill MA. Improving atom type diversity and sampling in co-solvent simulations using λ-dynamics. Journal of Chemical Theory and Computation. PMID 30933496 DOI: 10.1021/Acs.Jctc.8B00940 | 0.618 | |||
2018 | Yang Y, Mahmoud AH, Lill MA. Modeling of halogen-protein interactions in co-solvent molecular dynamics simulations. Journal of Chemical Information and Modeling. PMID 30525593 DOI: 10.1021/Acs.Jcim.8B00806 | 0.591 | |||
2018 | Masters MR, Mahmoud AH, Yang Y, Lill MA. Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites. Journal of Chemical Information and Modeling. PMID 30289252 DOI: 10.1021/Acs.Jcim.8B00544 | 0.624 | |||
2018 | Yang Y, Abdallah AHA, Lill MA. Calculation of Thermodynamic Properties of Bound Water Molecules. Methods in Molecular Biology (Clifton, N.J.). 1762: 389-402. PMID 29594782 DOI: 10.1007/978-1-4939-7756-7_19 | 0.646 | |||
2017 | Yang Y, Hu B, Lill MA. WATsite2.0 with PyMOL Plugin: Hydration Site Prediction and Visualization. Methods in Molecular Biology (Clifton, N.J.). 1611: 123-134. PMID 28451976 DOI: 10.1007/978-1-4939-7015-5_10 | 0.65 | |||
2016 | Yang Y, Lill MA. Dissecting the Influence of Protein Flexibility on the Location and Thermodynamic Profile of Explicit Water Molecules in Protein-Ligand Binding. Journal of Chemical Theory and Computation. PMID 27494046 DOI: 10.1021/Acs.Jctc.6B00411 | 0.645 | |||
2016 | Kingsley LJ, Esquivel-Rodríguez J, Yang Y, Kihara D, Lill MA. Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations. Journal of Computational Chemistry. PMID 27232548 DOI: 10.1002/Jcc.24412 | 0.574 | |||
2014 | Yang Y, Hu B, Lill MA. Analysis of factors influencing hydration site prediction based on molecular dynamics simulations. Journal of Chemical Information and Modeling. 54: 2987-95. PMID 25252619 DOI: 10.1021/Ci500426Q | 0.637 | |||
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