Can We Quickly Learn to “Translate” Bioactive Molecules with Transformer Models? von Tysinger, Emma P., Rai, Brajesh K., Sinitskiy, Anton V.

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Predictive Minisci late stage functionalization with transfer learning von King-Smith, Emma, Faber, Felix A., Reilly, Usa, Sinitskiy, Anton V., Yang, Qingyi, Liu, Bo, Hyek, Dennis, Lee, Alpha A.

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Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method von Sinitskiy, Anton V., Greenman, Loren, Mazziotti, David A.

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The Theory of Ultra-Coarse-Graining. 2. Numerical Implementation von Davtyan, Aram, Dama, James F, Sinitskiy, Anton V, Voth, Gregory A

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Intradomain Interactions in an NMDA Receptor Fragment Mediate N-Glycan Processing and Conformational Sampling von Subedi, Ganesh P., Sinitskiy, Anton V., Roberts, Jacob T., Patel, Kashyap R., Pande, Vijay S., Barb, Adam W.

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Computationally Discovered Potentiating Role of Glycans on NMDA Receptors von Sinitskiy, Anton V., Stanley, Nathaniel H., Hackos, David H., Hanson, Jesse E., Sellers, Benjamin D., Pande, Vijay S.

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Computer Simulations Predict High Structural Heterogeneity of Functional State of NMDA Receptors von Sinitskiy, Anton V., Pande, Vijay S.

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Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM) von Sinitskiy, Anton V., Voth, Gregory A.

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The Theory of Ultra-Coarse-Graining. 1. General Principles von Dama, James F, Sinitskiy, Anton V, McCullagh, Martin, Weare, Jonathan, Roux, Benoît, Dinner, Aaron R, Voth, Gregory A

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Simulated Dynamics of Glycans on Ligand-Binding Domain of NMDA Receptors Reveals Strong Dynamic Coupling between Glycans and Protein Core von Sinitskiy, Anton V, Pande, Vijay S

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Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics? von Jang, Seogjoo, Sinitskiy, Anton V., Voth, Gregory A.

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Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics von Sinitskiy, Anton V., Pande, Vijay S.

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Highly Coarse-Grained Representations of Transmembrane Proteins von Madsen, Jesper J, Sinitskiy, Anton V, Li, Jianing, Voth, Gregory A

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Optimal Number of Coarse-Grained Sites in Different Components of Large Biomolecular Complexes von Sinitskiy, Anton V, Saunders, Marissa G, Voth, Gregory A

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A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals von Sinitskiy, Anton V, Voth, Gregory A

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Cations Stiffen Actin Filaments by Adhering a Key Structural Element to Adjacent Subunits von Hocky, Glen M, Baker, Joseph L, Bradley, Michael J, Sinitskiy, Anton V, De La Cruz, Enrique M, Voth, Gregory A

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Phenomenological model of spin crossover in molecular crystals as derived from atom-atom potentials von Sinitskiy, Anton V, Tchougréeff, Andrei L, Dronskowski, Richard

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Modeling molecular crystals formed by spin-active metal complexes by atom-atom potentials von Sinitskiy, Anton V, Tchougréeff, Andrei L, Tokmachev, Andrei M, Dronskowski, Richard

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Coarse-graining of proteins based on elastic network models von Sinitskiy, Anton V., Voth, Gregory A.

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Glycan-Protein Interactions in NMDA Receptors Revealed with Computational Modeling and NMR Spectroscopy von Sinitskiy, Anton V., Subedi, Ganesh P., Barb, Adam W., Pande, Vijay S.

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