Molecular dynamics simulations of nucleotide release from the circadian clock protein KaiC reveal atomic-resolution functional insights von Hong, Lu, Vani, Bodhi P., Thiede, Erik H., Rust, Michael J., Dinner, Aaron R.

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Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention von Smith, Zachary, Strobel, Michael, Vani, Bodhi P., Tiwary, Pratyush

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Computing transition path theory quantities with trajectory stratification von Vani, Bodhi P., Weare, Jonathan, Dinner, Aaron R.

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Long-Time-Scale Predictions from Short-Trajectory Data: A Benchmark Analysis of the Trp-Cage Miniprotein von Strahan, John, Antoszewski, Adam, Lorpaiboon, Chatipat, Vani, Bodhi P, Weare, Jonathan, Dinner, Aaron R

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Insulin Dissociates by Diverse Mechanisms of Coupled Unfolding and Unbinding von Antoszewski, Adam, Feng, Chi-Jui, Vani, Bodhi P, Thiede, Erik H, Hong, Lu, Weare, Jonathan, Tokmakoff, Andrei, Dinner, Aaron R

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Exploring kinase DFG loop conformational stability with AlphaFold2-RAVE von Vani, Bodhi P, Aranganathan, Akashnathan, Tiwary, Pratyush

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Enhancing CAR T cell therapy through in silico modeling of hinge sequence length based on epitope location von Mirazee, Justin M., Aranganathan, Akashnathan, Achar, Sooraj, Jia, Dongya, Chen, Xiang, Vani, Bodhi P., Chien, Christopher D., Pouzolles, Marie, DeDe, Kniya, Youkharibache, Philippe, Walters, Kylie, Tiwary, Pratyush, Altan-Bonnet, Gregoire, Taylor, Naomi

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Exploring kinase DFG loop conformational stability with AlphaFold2-RAVE von Vani, Bodhi P, Aranganathan, Akashnathan, Tiwary, Pratyush

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JAMUN: Transferable Molecular Conformational Ensemble Generation with Walk-Jump Sampling von Daigavane, Ameya, Vani, Bodhi P, Saremi, Saeed, Kleinhenz, Joseph, Rackers, Joshua

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Computing transition path theory quantities with trajectory stratification von Vani, Bodhi P, Weare, Jonathan, Dinner, Aaron R

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Exploring kinase DFG loop conformational stability with AlphaFold2-RAVE von Vani, Bodhi P, Aranganathan, Akashnathan, Tiwary, Pratyush

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JAMUN: Transferable Molecular Conformational Ensemble Generation with Walk-Jump Sampling von Daigavane, Ameya, Vani, Bodhi P, Saremi, Saeed, Kleinhenz, Joseph, Rackers, Joshua

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Long-timescale predictions from short-trajectory data: A benchmark analysis of the trp-cage miniprotein von Strahan, John, Antoszewski, Adam, Lorpaiboon, Chatipat, Vani, Bodhi P, Weare, Jonathan, Dinner, Aaron R

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