Automated design of collective variables using supervised machine learning von Sultan, Mohammad M., Pande, Vijay S.

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Selected Copper‐Based Reactions for C−N, C−O, C−S, and C−C Bond Formation von Bhunia, Subhajit, Pawar, Govind Goroba, Kumar, S. Vijay, Jiang, Yongwen, Ma, Dawei

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Markov State Models: From an Art to a Science von Husic, Brooke E, Pande, Vijay S

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A tunable azine covalent organic framework platform for visible light-induced hydrogen generation von Vyas, Vijay S., Haase, Frederik, Stegbauer, Linus, Savasci, Gökcen, Podjaski, Filip, Ochsenfeld, Christian, Lotsch, Bettina V.

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Variational cross-validation of slow dynamical modes in molecular kinetics von McGibbon, Robert T, Pande, Vijay S

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Building Force Fields: An Automatic, Systematic, and Reproducible Approach von Wang, Lee-Ping, Martinez, Todd J, Pande, Vijay S

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Making the climate crisis personal through a focus on human health von Limaye, Vijay S.

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Activation pathway of Src kinase reveals intermediate states as targets for drug design von Shukla, Diwakar, Meng, Yilin, Roux, Benoît, Pande, Vijay S.

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Improvement in ADMET Prediction with Multitask Deep Featurization von Feinberg, Evan N, Joshi, Elizabeth, Pande, Vijay S, Cheng, Alan C

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Soft Photocatalysis: Organic Polymers for Solar Fuel Production von Vyas, Vijay S, Lau, Vincent Wing-hei, Lotsch, Bettina V

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MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories von McGibbon, Robert T., Beauchamp, Kyle A., Harrigan, Matthew P., Klein, Christoph, Swails, Jason M., Hernández, Carlos X., Schwantes, Christian R., Wang, Lee-Ping, Lane, Thomas J., Pande, Vijay S.

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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics von Eastman, Peter, Swails, Jason, Chodera, John D, McGibbon, Robert T, Zhao, Yutong, Beauchamp, Kyle A, Wang, Lee-Ping, Simmonett, Andrew C, Harrigan, Matthew P, Stern, Chaya D, Wiewiora, Rafal P, Brooks, Bernard R, Pande, Vijay S

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Can Left Atrial Enlargement Be Estimated From the Electrocardiogram? An Artificial Intelligence Approach to Screening Risk of Atrial Fibrillation and Heart Disease von Chauhan, Vijay S.

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Exploiting Noncovalent Interactions in an Imine-Based Covalent Organic Framework for Quercetin Delivery von Vyas, Vijay S., Vishwakarma, Medhavi, Moudrakovski, Igor, Haase, Frederik, Savasci, Gökcen, Ochsenfeld, Christian, Spatz, Joachim P., Lotsch, Bettina V.

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Hierarchical coating of MnO2 nanosheets on ZnCo2O4 nanoflakes for enhanced electrochemical performance of asymmetric supercapacitors von Kumbhar, Vijay S., Kim, Do-Heyoung

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A Framework for Assessing the Effects of Climate Change on Dementia Risk and Burden von Zuelsdorff, Megan, Limaye, Vijay S

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To milliseconds and beyond: challenges in the simulation of protein folding von Lane, Thomas J, Shukla, Diwakar, Beauchamp, Kyle A, Pande, Vijay S

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Interfacial growth of the optimal BiVO4 nanoparticles onto self-assembled WO3 nanoplates for efficient photoelectrochemical water splitting von Kumbhar, Vijay S., Lee, Hyeonkwon, Lee, Jaewon, Lee, Kiyoung

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Porous sulphur copolymer for gas-phase mercury removal and thermal insulation von Abraham, Akhil Mammoottil, Kumar, S Vijay, Alhassan, Saeed M.

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Everything you wanted to know about Markov State Models but were afraid to ask von Pande, Vijay S., Beauchamp, Kyle, Bowman, Gregory R.

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