Protein-RNA Docking Using ICM
Arnautova, Yelena A, Abagyan, Ruben, Totrov, Maxim
Published in Journal of chemical theory and computation (11.09.2018)
Published in Journal of chemical theory and computation (11.09.2018)
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Journal Article
Bispecific Estrogen Receptor α Degraders Incorporating Novel Binders Identified Using DNA-Encoded Chemical Library Screening
Disch, Jeremy S, Duffy, Jennifer M, Lee, Esther C. Y, Gikunju, Diana, Chan, Betty, Levin, Benjamin, Monteiro, Michael I, Talcott, Sarah A, Lau, Anthony C, Zhou, Fei, Kozhushnyan, Anton, Westlund, Neil E, Mullins, Patrick B, Yu, Yan, von Rechenberg, Moritz, Zhang, Junyi, Arnautova, Yelena A, Liu, Yanbin, Zhang, Ying, McRiner, Andrew J, Keefe, Anthony D, Kohlmann, Anna, Clark, Matthew A, Cuozzo, John W, Huguet, Christelle, Arora, Shilpi
Published in Journal of medicinal chemistry (22.04.2021)
Published in Journal of medicinal chemistry (22.04.2021)
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Journal Article
Exploration of Cryptic Pockets Using Enhanced Sampling Along Normal Modes: A Case Study of KRAS G12D
Vithani, Neha, Zhang, She, Thompson, Jeffrey P., Patel, Lara A., Demidov, Alex, Xia, Junchao, Balaeff, Alexander, Mentes, Ahmet, Arnautova, Yelena A., Kohlmann, Anna, Lawson, J. David, Nicholls, Anthony, Skillman, A. Geoffrey, LeBard, David N.
Published in Journal of chemical information and modeling (11.11.2024)
Published in Journal of chemical information and modeling (11.11.2024)
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Journal Article
Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test
Bardwell, David A., Adjiman, Claire S., Arnautova, Yelena A., Bartashevich, Ekaterina, Boerrigter, Stephan X. M., Braun, Doris E., Cruz-Cabeza, Aurora J., Day, Graeme M., Della Valle, Raffaele G., Desiraju, Gautam R., van Eijck, Bouke P., Facelli, Julio C., Ferraro, Marta B., Grillo, Damian, Habgood, Matthew, Hofmann, Detlef W. M., Hofmann, Fridolin, Jose, K. V. Jovan, Karamertzanis, Panagiotis G., Kazantsev, Andrei V., Kendrick, John, Kuleshova, Liudmila N., Leusen, Frank J. J., Maleev, Andrey V., Misquitta, Alston J., Mohamed, Sharmarke, Needs, Richard J., Neumann, Marcus A., Nikylov, Denis, Orendt, Anita M., Pal, Rumpa, Pantelides, Constantinos C., Pickard, Chris J., Price, Louise S., Price, Sarah L., Scheraga, Harold A., van de Streek, Jacco, Thakur, Tejender S., Tiwari, Siddharth, Venuti, Elisabetta, Zhitkov, Ilia K.
Published in Acta crystallographica. Section B, Structural science (01.12.2011)
Published in Acta crystallographica. Section B, Structural science (01.12.2011)
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Journal Article
A New Force Field (ECEPP-05) for Peptides, Proteins, and Organic Molecules
Arnautova, Yelena A, Jagielska, Anna, Scheraga, Harold A
Published in The journal of physical chemistry. B (16.03.2006)
Published in The journal of physical chemistry. B (16.03.2006)
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Journal Article
Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions
Pillardy, Jaroslaw, Wawak, Ryszard J, Arnautova, Yelena A, Czaplewski, Cezary, Scheraga, Harold A
Published in Journal of the American Chemical Society (09.02.2000)
Published in Journal of the American Chemical Society (09.02.2000)
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Journal Article
Identifying native-like protein structures with scoring functions based on all-atom ECEPP force fields, implicit solvent models and structure relaxation
Arnautova, Yelena A., Vorobjev, Yury N., Vila, Jorge A., Scheraga, Harold A.
Published in Proteins, structure, function, and bioinformatics (01.10.2009)
Published in Proteins, structure, function, and bioinformatics (01.10.2009)
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Journal Article
Recent Improvements in Prediction of Protein Structure by Global Optimization of a Potential Energy Function
Pillardy, Jarosław, Czaplewski, Cezary, Liwo, Adam, Lee, Jooyoung, Ripoll, Daniel R., Kaźmierkiewicz, Rajmund, Ołdziej, Stanisław, Wedemeyer, William J., Gibson, Kenneth D., Arnautova, Yelena A., Saunders, Jeff, Ye, Yuan-Jie, Scheraga, Harold A.
Published in Proceedings of the National Academy of Sciences - PNAS (27.02.2001)
Published in Proceedings of the National Academy of Sciences - PNAS (27.02.2001)
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Journal Article
Derivation of a New Force Field for Crystal-Structure Prediction Using Global Optimization: Nonbonded Potential Parameters for Amines, Imidazoles, Amides, and Carboxylic Acids
Jagielska, Anna, Arnautova, Yelena A, Scheraga, Harold A
Published in The journal of physical chemistry. B (12.08.2004)
Published in The journal of physical chemistry. B (12.08.2004)
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Journal Article
Development of Physics-Based Energy Functions that Predict Medium-Resolution Structures for Proteins of the α, β, and α/β Structural Classes
Pillardy, Jarosław, Czaplewski, Cezary, Liwo, Adam, Wedemeyer, William J, Lee, Jooyoung, Ripoll, Daniel R, Arłukowicz, Piotr, Ołdziej, Stanisław, Arnautova, Yelena A, Scheraga, Harold A
Published in The journal of physical chemistry. B (02.08.2001)
Published in The journal of physical chemistry. B (02.08.2001)
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Journal Article