Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations von Guterres, Hugo, Im, Wonpil

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Allosteric Effects of the Oncogenic RasQ61L Mutant on Raf-RBD von Fetics, Susan K., Guterres, Hugo, Kearney, Bradley M., Buhrman, Greg, Ma, Buyong, Nussinov, Ruth, Mattos, Carla

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CHARMM-GUI-Based Induced Fit Docking Workflow to Generate Reliable Protein–Ligand Binding Modes von Guterres, Hugo, Im, Wonpil

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Induced fit docking workflow based on charmm-gui modules: LBS Finder & Refiner and High-Throughput Simulator von Guterres, Hugo, Im, Wonpil

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Ligand-Binding-Site Structure Refinement Using Molecular Dynamics with Restraints Derived from Predicted Binding Site Templates von Guterres, Hugo, Lee, Hui Sun, Im, Wonpil

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Ras Residue Y71 Promotes Flexibility of Switch I and Switch II von Guterres, Hugo, Mattos, Carla

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CHARMM-GUI high-throughput simulator von Park, Sang-Jun, Guterres, Hugo, Zhang, Han, Im, Wonpil

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Ligand-Binding-Site Refinement to Generate Reliable Holo Protein Structure Conformations from Apo Structures von Guterres, Hugo, Park, Sang-Jun, Jiang, Wei, Im, Wonpil

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CHARMM-GUI LBS Finder & Refiner for Ligand Binding Site Prediction and Refinement von Guterres, Hugo, Park, Sang-Jun, Zhang, Han, Im, Wonpil

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CHARMM-GUI Ligand Designer for Template-Based Virtual Ligand Design in a Binding Site von Guterres, Hugo, Park, Sang-Jun, Cao, Yiwei, Im, Wonpil

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Mechanisms of isoform-specific residue influence on GTP-bound HRas, KRas, and NRas von Volmar, Alicia Y, Guterres, Hugo, Zhou, Hao, Reid, Derion, Pavlopoulos, Spiro, Makowski, Lee, Mattos, Carla

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Molecular basis of polyspecific drug and xenobiotic recognition by OCT1 and OCT2 von Suo, Yang, Wright, Nicholas J., Guterres, Hugo, Fedor, Justin G., Butay, Kevin John, Borgnia, Mario J., Im, Wonpil, Lee, Seok-Yong

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Predicting X‐ray solution scattering from flexible macromolecules von Zhou, Hao, Guterres, Hugo, Mattos, Carla, Makowski, Lee

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CHARMM‐GUI high‐throughput simulator for efficient evaluation of protein–ligand interactions with different force fields von Guterres, Hugo, Park, Sang‐Jun, Zhang, Han, Perone, Thomas, Kim, Jongtaek, Im, Wonpil

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Predicting X-ray solution scattering from flexible macromolecules: WAXS from Flexible Macromolecules von Zhou, Hao, Guterres, Hugo, Mattos, Carla, Makowski, Lee

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The Effect of Y71 Mutants on The Allosteric Switch of Ras von Charley, Kelsey, Guterres, Hugo, Mattos, Carla

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Raf promotes dimerization of the Ras G-domain with increased allosteric connections von Packer, Morgan R., Parker, Jillian A., Chung, Jean K., Li, Zhenlu, Lee, Young Kwang, Cookis, Trinity, Guterres, Hugo, Alvarez, Steven, Hossain, Md Amin, Donnelly, Daniel P., Agar, Jeffrey N., Makowski, Lee, Buck, Matthias, Groves, Jay T., Mattos, Carla

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Ras Structure, Dynamics and Conformational States Assessed by MD Simulations and Solution Wide angle X‐ray Scattering von Volmar, Alicia Yvette, Guterres, Hugo, Zhou, Hao, Mattos, Carla, Makowski, Lee

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From Truncated Models to Full Protein QM/MM Analysis of the Reaction Catalyzed by Malate Dehydrogenase von Guterres, Hugo, Bell, Ellis

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Verifying Self-Consistency of Protein Structure and Dynamics through MD Simulation and WAXS von Zhou, Hao, Guterres, Hugo, Mattos, Carla, Makowski, Lee

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