Order parameters for macromolecules: Application to multiscale simulation von Singharoy, A., Cheluvaraja, S., Ortoleva, P.

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Multiscale Macromolecular Simulation: Role of Evolving Ensembles von Singharoy, A, Joshi, H, Ortoleva, P. J

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Hierarchical Multiscale Modeling of Macromolecules and their Assemblies von Ortoleva, P, Singharoy, A, Pankavich, S

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Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism von Singharoy, Abhishek, Maffeo, Christopher, Delgado-Magnero, Karelia H., Swainsbury, David J.K., Sener, Melih, Kleinekathöfer, Ulrich, Vant, John W., Nguyen, Jonathan, Hitchcock, Andrew, Isralewitz, Barry, Teo, Ivan, Chandler, Danielle E., Stone, John E., Phillips, James C., Pogorelov, Taras V., Mallus, M. Ilaria, Chipot, Christophe, Luthey-Schulten, Zaida, Tieleman, D. Peter, Hunter, C. Neil, Tajkhorshid, Emad, Aksimentiev, Aleksei, Schulten, Klaus

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Quasiperiodic oscillation and possible Second Law violation in a nanosystem von Quick, R., Singharoy, A., Ortoleva, P.

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Simulating Microbial Systems: Addressing Model Uncertainty/Incompleteness via Multiscale and Entropy Methods von Singharoy, A., Joshi, H., Cheluvaraja, S., Miao, Y., Brown, D., Ortoleva, P.

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Hierarchical multiscale modeling of macromolecules and their assembliesElectronic supplementary information (ESI) available. See DOI: 10.1039/c3sm50176k von Ortoleva, P, Singharoy, A, Pankavich, S

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Epitope engineering and molecular metrics of immunogenicity: A computational approach to VLP-based vaccine design von Joshi, Harshad, Lewis, Kristen, Singharoy, Abhishek, Ortoleva, Peter J

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Quasiequivalence of multiscale coevolution and ensemble MD simulations: A demonstration with lactoferrin von Yang, J., Singharoy, A., Sereda, Yu.V., Ortoleva, P.J.

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NAMD_Large_System_Simulations_Chromatophore von Vant, John

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NAMD_Large_System_Simulations_Chromatophore von Vant, John

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Single-molecule detection of the encounter and productive electron transfer complexes of a photosynthetic reaction center von Vasilev, C, Nguyen, J, Bowie, A.G.M, Mayneord, G.E, Martin, E.C, Hitchcock, A, Pogorelov, T.V, Singharoy, A, Hunter, C.N, Johnson, M.P

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Overall energy conversion efficiency of a photosynthetic vesicle von Sener, M, Strumpfer, J, Singharoy, A, Hunter, C.N, Schulten, K

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Azithromycin in the treatment of cholera in children von Bhattacharya, MK, Dutta, D, Ramamurthy, T, Sarkar, D, Singharoy, A, Bhattacharya, SK

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Atoms to phenotypes: Molecular design principles of cellular energy metabolism von Singharoy, A, Maffeo, C, Delgado-Magnero, K.H, Swainsbury, D.J.K, Sener, M, Kleinekathöfer, U, Vant, J.W, Nguyen, J, Hitchcock, A, Isralewitz, B, Teo, I, Chandler, D.E, Stone, J.E, Phillips, J.C, Pogorelov, T.V, Mallus, M.I, Chipot, C, Luthey-Schulten, Z, Tieleman, D.P, Hunter, C.N, Tajkhorshid, E, Aksimentiev, A, Schulten, K

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Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing von Stone, J.E, Sener, M, Vandivort, K.L, Barragan, A, Singharoy, A, Teo, I, Ribeiro, J.V, Isralewitz, B, Liu, B, Goh, B.C, Phillips, J.C, MacGregor-Chatwin, C, Johnson, M.P, Kourkoutis, L.F, Hunter, C.N, Schulten, K

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Practice of patriotism, ethnocentrism, nationalism and cosmopolitanism in India: An interrogation von SinghaRoy, Debal

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Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps von Singharoy, Abhishek, Teo, Ivan, McGreevy, Ryan, Stone, John E, Zhao, Jianhua, Schulten, Klaus

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Advances in the molecular dynamics flexible fitting method for cryo-EM modeling von McGreevy, Ryan, Teo, Ivan, Singharoy, Abhishek, Schulten, Klaus

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Methodology for the Simulation of Molecular Motors at Different Scales von Singharoy, Abhishek, Chipot, Christophe

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