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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Chemomechanical Coupling in Hexameric Protein–Protein Interfaces Harnesses Energy within V‑Type ATPases von Singharoy, Abhishek, Chipot, Christophe, Moradi, Mahmoud, Schulten, Klaus

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Overall energy conversion efficiency of a photosynthetic vesicle von Sener, Melih, Strumpfer, Johan, Singharoy, Abhishek, Hunter, C Neil, Schulten, Klaus

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Retrieving functional pathways of biomolecules from single-particle snapshots von Dashti, Ali, Mashayekhi, Ghoncheh, Shekhar, Mrinal, Ben Hail, Danya, Salah, Salah, Schwander, Peter, des Georges, Amedee, Singharoy, Abhishek, Frank, Joachim, Ourmazd, Abbas

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Structural mechanism of voltage-dependent gating in an isolated voltage-sensing domain von Li, Qufei, Wanderling, Sherry, Paduch, Marcin, Medovoy, David, Singharoy, Abhishek, McGreevy, Ryan, Villalba-Galea, Carlos A, Hulse, Raymond E, Roux, Benoît, Schulten, Klaus, Kossiakoff, Anthony, Perozo, Eduardo

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Data-guided Multi-Map variables for ensemble refinement of molecular movies von Vant, John W., Sarkar, Daipayan, Streitwieser, Ellen, Fiorin, Giacomo, Skeel, Robert, Vermaas, Josh V., Singharoy, Abhishek

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Structural insights into the modulation of coronavirus spike tilting and infectivity by hinge glycans von Chmielewski, David, Wilson, Eric A., Pintilie, Grigore, Zhao, Peng, Chen, Muyuan, Schmid, Michael F., Simmons, Graham, Wells, Lance, Jin, Jing, Singharoy, Abhishek, Chiu, Wah

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Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters von Bozzi, Aaron T., Bane, Lukas B., Weihofen, Wilhelm A., McCabe, Anne L., Singharoy, Abhishek, Chipot, Christophe J., Schulten, Klaus, Gaudet, Rachelle

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High-resolution structures with bound Mn2+ and Cd2+ map the metal import pathway in an Nramp transporter von Ray, Shamayeeta, Berry, Samuel P, Wilson, Eric A, Zhang, Casey H, Shekhar, Mrinal, Singharoy, Abhishek, Gaudet, Rachelle

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Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes von Goh, Boon Chong, Hadden, Jodi A, Bernardi, Rafael C, Singharoy, Abhishek, McGreevy, Ryan, Rudack, Till, Cassidy, C. Keith, Schulten, Klaus

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A structural model of the active ribosome-bound membrane protein insertase YidC von Wickles, Stephan, Singharoy, Abhishek, Andreani, Jessica, Seemayer, Stefan, Bischoff, Lukas, Berninghausen, Otto, Soeding, Johannes, Schulten, Klaus, van der Sluis, Eli O, Beckmann, Roland

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Crystal Structure and Conformational Change Mechanism of a Bacterial Nramp-Family Divalent Metal Transporter von Bozzi, Aaron T., Bane, Lukas B., Weihofen, Wilhelm A., Singharoy, Abhishek, Guillen, Eduardo R., Ploegh, Hidde L., Schulten, Klaus, Gaudet, Rachelle

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Inchworm movement of two rings switching onto a thread by biased Brownian diffusion represent a three-body problem von Benson, Christopher R., Maffeo, Christopher, Fatila, Elisabeth M., Liu, Yun, Sheetz, Edward G., Aksimentiev, Aleksei, Singharoy, Abhishek, Flood, Amar H.

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Energy landscape of the SARS-CoV-2 reveals extensive conformational heterogeneity von Mashayekhi, Ghoncheh, Vant, John, Polavarapu, Abhigna, Ourmazd, Abbas, Singharoy, Abhishek

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Rotational Mechanism Model of the Bacterial V1 Motor Based on Structural and Computational Analyses von Singharoy, Abhishek, Chipot, Chris, Ekimoto, Toru, Suzuki, Kano, Ikeguchi, Mitsunori, Yamato, Ichiro, Murata, Takeshi

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CryoFold: Determining protein structures and data-guided ensembles from cryo-EM density maps von Shekhar, Mrinal, Terashi, Genki, Gupta, Chitrak, Sarkar, Daipayan, Debussche, Gaspard, Sisco, Nicholas J., Nguyen, Jonathan, Mondal, Arup, Vant, John, Fromme, Petra, Van Horn, Wade D., Tajkhorshid, Emad, Kihara, Daisuke, Dill, Ken, Perez, Alberto, Singharoy, Abhishek

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Multidimensional quantitative phenotypic and molecular analysis reveals neomorphic behaviors of p53 missense mutants von Pal, Anasuya, Gonzalez-Malerva, Laura, Eaton, Seron, Xu, Chenxi, Zhang, Yining, Grief, Dustin, Sakala, Lydia, Nwekwo, Lilian, Zeng, Jia, Christensen, Grant, Gupta, Chitrak, Streitwieser, Ellen, Singharoy, Abhishek, Park, Jin G., LaBaer, Joshua

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Discovering Free Energy Basins for Macromolecular Systems via Guided Multiscale Simulation von Sereda, Yuriy V, Singharoy, Abhishek B, Jarrold, Martin F, Ortoleva, Peter J

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