CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field von Kognole, Abhishek A., Lee, Jumin, Park, Sang‐Jun, Jo, Sunhwan, Chatterjee, Payal, Lemkul, Justin A., Huang, Jing, MacKerell, Alexander D., Im, Wonpil

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Molecular Mechanism of Resveratrol’s Lipid Membrane Protection von Fei, Qinqin, Kent, David, Botello-Smith, Wesley M., Nur, Fariah, Nur, Saadia, Alsamarah, Abdelaziz, Chatterjee, Payal, Lambros, Maria, Luo, Yun

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Nitro-benzylideneoxymorphone, a bifunctional mu and delta opioid receptor ligand with high mu opioid receptor efficacy von Olson, Keith M, Devereaux, Andrea L, Chatterjee, Payal, Saldaña-Shumaker, Savanah L, Shafer, Amanda, Plotkin, Adam, Kandasamy, Ram, MacKerell, Jr, Alexander D, Traynor, John R, Cunningham, Christopher W

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Polymodal allosteric regulation of Type 1 Serine/Threonine Kinase Receptors via a conserved electrostatic lock von Botello-Smith, Wesley M, Alsamarah, Abdelaziz, Chatterjee, Payal, Xie, Chen, Lacroix, Jerome J, Hao, Jijun, Luo, Yun

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A Nexus model of cellular transition in cancer von Yadav, Mukesh, Chatterjee, Payal, Tolani, Simran, Kulkarni, Jaya, Mulye, Meenakshi, Chauhan, Namrata, Sakhi, Aditi, Gorey, Sakshi

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Ranking Reversible Covalent Drugs: From Free Energy Perturbation to Fragment Docking von Zhang, Han, Jiang, Wenjuan, Chatterjee, Payal, Luo, Yun

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Deep Learning Based Optimization of Lennard-Jones Parameters for the Drude General Force Field (DGenFF) von Chatterjee, Payal, Sengul, Mert Y., MacKerell, Alexander D.

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Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field von Chatterjee, Payal, Sengul, Mert Y, Kumar, Anmol, MacKerell, Alexander D

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Polarizable General Force Field for Drug-Like Molecules: Drude General Force Field (DGenFF) von Chatterjee, Payal, Heid, Esther, Schröder, Christian, MacKerell, Alexander D.

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Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field von Kumar, Anmol, Pandey, Poonam, Chatterjee, Payal, MacKerell, Alexander D

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Can Relative Binding Free Energy Predict Selectivity of Reversible Covalent Inhibitors? von Chatterjee, Payal, Botello-Smith, Wesley M, Zhang, Han, Qian, Li, Alsamarah, Abdelaziz, Kent, David, Lacroix, Jerome J, Baudry, Michel, Luo, Yun

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Solvation dynamics: improved reproduction of the time-dependent Stokes shift with polarizable empirical force field chromophore models von Heid, Esther, Schmode, Stella, Chatterjee, Payal, MacKerell, Alexander D, Schröder, Christian

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Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization von Heid, Esther, Fleck, Markus, Chatterjee, Payal, Schröder, Christian, MacKerell, Alexander D

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Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids von Yu, Yalun, Venable, Richard M., Thirman, Jonathan, Chatterjee, Payal, Kumar, Anmol, Pastor, Richard W., Roux, Benoît, MacKerell, Alexander D., Klauda, Jeffery B.

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Towards Prediction of Electrostatic Parameters for Force Fields that Explicitly Treat Electronic Polarization von Held, Esther, Fleck, Markus, Chatterjee, Payal, Schröder, Christian, MacKerell, Alexander D.

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Insights on Gating Functions of Cytosolic Domains of Connexin26 Hemichannels Revealed by a Human Pathogenic Mutation (N14K) von Valdez Capuccino, Juan M., Chatterjee, Payal, Garcia, Isaac, Harris, Andrew L., Luo, Yun, Contreras, Jorge E.

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Resveratrol Protects Membranes from PLA1 and PLA2 Hydrolytic Attack von Luo, Yun, Fei, Qinqin, Botello-Smith, Wesley M., Kent, David, Alsamarah, Abdelaziz, Chatterjee, Payal, Lambros, Maria

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Effects of bioactive constituents in the Traditional Chinese Medicinal formula Si–Wu–Tang on Nrf2 signaling and neoplastic cellular transformation von Liu, Mandy M., Huang, Kevin M., Qian, Li, Chatterjee, Payal, Zhang, Suhui, Li, Rui, Zhou, Su, Wang, Zhijun, Luo, Yun, Huang, Ying

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Interaction of Resveratrol with Lipid Membranes von Nur, Saima, Nur, Fariah, Alsamarah, Abdelaziz, Chatterjee, Payal, Nur, Saadia, Moreno, Jonathan, Luo, Lyna, Lambros, Maria

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The connexin26 human mutation N14K disrupts cytosolic intersubunit interactions and promotes channel opening von Valdez Capuccino, Juan M, Chatterjee, Payal, García, Isaac E, Botello-Smith, Wesley M, Zhang, Han, Harris, Andrew L, Luo, Yun, Contreras, Jorge E

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