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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

E. Harder, W. Damm, J. Maple, C. Wu, M. Reboul, J. Xiang, L. Wang, D. Lupyan, M. Dahlgren, J. Knight, J. Kaus, D. Cerutti, G. Krilov, W. Jorgensen, R. Abel, and R. Friesner. Journal of Chemical Theory and Computation, 12 (1): 281-296 (2016)PMID: 26584231.
DOI: 10.1021/acs.jctc.5b00864

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To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

Wang Wang

Linfang Wang

Investigation of the functions of 53BP1 in DNA demethylationL. Wang. Uni Marburg, (2009)

Paul Wang

Lien Wang

Scheifoo Wang

Other publications of authors with the same name

Is Structure-Based Drug Design Ready for Selectivity Optimization?S. Albanese, J. Chodera, A. Volkamer, S. Keng, R. Abel, and L. Wang. J. Chem. Inf. Model., 60 (12): 6211-6227 (2020)Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.J. Paulsen, H. Yu, D. Sindhikara, L. Wang, T. Appleby, A. Villaseñor, U. Schmitz, and D. Shivakumar. J. Chem. Inf. Model., 60 (7): 3489-3498 (2020)Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.H. Yu, C. Gao, D. Lupyan, Y. Wu, T. Kimura, C. Wu, L. Jacobson, E. Harder, R. Abel, and L. Wang. J. Chem. Inf. Model., 59 (9): 3955-3967 (2019)Accurate Binding Free Energy Predictions in Fragment Optimization.T. Steinbrecher, M. Dahlgren, D. Cappel, T. Lin, L. Wang, G. Krilov, R. Abel, R. Friesner, and W. Sherman. J. Chem. Inf. Model., 55 (11): 2411-2420 (2015)Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force FieldL. Wang, Y. Wu, Y. Deng, B. Kim, L. Pierce, G. Krilov, D. Lupyan, S. Robinson, M. Dahlgren, J. Greenwood and 19 other author(s). Journal of the American Chemical Society, (2015)Is Ring Breaking Feasible in Relative Binding Free Energy Calculations?S. Liu, L. Wang, and D. Mobley. Journal of Chemical Information and Modeling, 55 (4): 727-735 (2015)The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions.G. Tresadern, K. Tatikola, J. Cabrera, L. Wang, R. Abel, H. van Vlijmen, and H. Geys. J. Chem. Inf. Model., 62 (3): 703-717 (2022)Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series.R. Hong, A. Mattei, A. Sheikh, R. Bhardwaj, M. Bellucci, K. McDaniel, M. Pierce, G. Sun, S. Li, L. Wang and 3 other author(s). J. Chem. Inf. Model., 61 (3): 1412-1426 (2021)OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsE. Harder, W. Damm, J. Maple, C. Wu, M. Reboul, J. Xiang, L. Wang, D. Lupyan, M. Dahlgren, J. Knight and 6 other author(s). Journal of Chemical Theory and Computation, 12 (1): 281-296 (2016)PMID: 26584231.How To Deal with Multiple Binding Poses in Alchemical Relative Protein -- Ligand Binding Free Energy CalculationsJ. Kaus, E. Harder, T. Lin, R. Abel, J. Mccammon, and L. Wang. Journal of Chemical Theory and Computation, (2015)

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Disambiguation of "Wang, Lingle"

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Please choose a person to relate this publication to

Wang Wang

Linfang Wang

Paul Wang

Lien Wang

Scheifoo Wang

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Wang, Lingle"

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Please choose a person to relate this publication to

Wang Wang

Linfang Wang

Paul Wang

Lien Wang

Scheifoo Wang

Other publications of authors with the same name

Disambiguation

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URL
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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins