Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution von Emami, Fateme S, Puddu, Valeria, Berry, Rajiv J, Varshney, Vikas, Patwardhan, Siddharth V, Perry, Carole C, Heinz, Hendrik

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Chemistry of Aqueous Silica Nanoparticle Surfaces and the Mechanism of Selective Peptide Adsorption von Patwardhan, Siddharth V, Emami, Fateme S, Berry, Rajiv J, Jones, Sharon E, Naik, Rajesh. R, Deschaume, Olivier, Heinz, Hendrik, Perry, Carole C

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Molecular engineering of interphases in polymer/carbon nanotube composites to reach the limits of mechanical performance von Pramanik, Chandrani, Nepal, Dhriti, Nathanson, Michael, Gissinger, Jacob R., Garley, Amanda, Berry, Rajiv J., Davijani, Amir, Kumar, Satish, Heinz, Hendrik

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On the Nature of Epoxy Resin Post-Curing von Moller, James C, Berry, Rajiv J, Foster, Heather A

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AlphaFold2 models indicate that protein sequence determines both structure and dynamics von Guo, Hao-Bo, Perminov, Alexander, Bekele, Selemon, Kedziora, Gary, Farajollahi, Sanaz, Varaljay, Vanessa, Hinkle, Kevin, Molinero, Valeria, Meister, Konrad, Hung, Chia, Dennis, Patrick, Kelley-Loughnane, Nancy, Berry, Rajiv

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Adsorption mechanism of single amino acid and surfactant molecules to Au {111} surfaces in aqueous solution: design rules for metal-binding molecules von Feng, Jie, Pandey, Ras B., Berry, Rajiv J., Farmer, Barry L., Naik, Rajesh R., Heinz, Hendrik

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Hierarchical assembly and environmental enhancement of bacterial ice nucleators von Renzer, Galit, de Almeida Ribeiro, Ingrid, Guo, Hao-Bo, Fröhlich-Nowoisky, Janine, Berry, Rajiv J, Bonn, Mischa, Molinero, Valeria, Meister, Konrad

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AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein von Guo, Hao-Bo, Huntington, Baxter, Perminov, Alexander, Smith, Kenya, Hastings, Nicholas, Dennis, Patrick, Kelley-Loughnane, Nancy, Berry, Rajiv

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Simulations of Peptide-Graphene Interactions in Explicit Water von Camden, Aerial N, Barr, Stephen A, Berry, Rajiv J

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Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations von Bhowmik, Rahul, Berry, Rajiv J, Durstock, Michael F, Leever, Benjamin J

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Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation von Guo, Hao-Bo, Varaljay, Vanessa A., Kedziora, Gary, Taylor, Kimberly, Farajollahi, Sanaz, Lombardo, Nina, Harper, Eric, Hung, Chia, Gross, Marie, Perminov, Alexander, Dennis, Patrick, Kelley-Loughnane, Nancy, Berry, Rajiv

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Prediction of Specific Biomolecule Adsorption on Silica Surfaces as a Function of pH and Particle Size von Emami, Fateme S., Puddu, Valeria, Berry, Rajiv J., Varshney, Vikas, Patwardhan, Siddharth V., Perry, Carole C., Heinz, Hendrik

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Computation of the binding free energy of peptides to graphene in explicit water von Welch, Corrinne M, Camden, Aerial N, Barr, Stephen A, Leuty, Gary M, Kedziora, Gary S, Berry, Rajiv J

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Molecular Modeling of Interfaces between Hole Transport and Active Layers in Flexible Organic Electronic Devices von Bhowmik, Rahul, Berry, Rajiv J, Varshney, Vikas, Durstock, Michael F, Leever, Benjamin J

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Defluorination of Organofluorine Compounds Using Dehalogenase Enzymes from Delftia acidovorans (D4B) von Farajollahi, Sanaz, Lombardo, Nina V., Crenshaw, Michael D., Guo, Hao-Bo, Doherty, Megan E., Davison, Tina R., Steel, Jordan J., Almand, Erin A., Varaljay, Vanessa A., Suei-Hung, Chia, Mirau, Peter A., Berry, Rajiv J., Kelley-Loughnane, Nancy, Dennis, Patrick B.

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Bond breaking in epoxy systems: A combined QM/MM approach von Barr, Stephen A., Kedziora, Gary S., Ecker, Allison M., Moller, James C., Berry, Rajiv J., Breitzman, Tim D.

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Correction to Force Field and a Surface Model Database for Silica to Simulate Interfacial Properties in Atomic Resolution von Emami, Fateme S, Puddu, Valeria, Berry, Rajiv J, Varshney, Vikas, Patwardhan, Siddharth V, Perry, Carole C, Heinz, Hendrik

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Atomistic prediction of plane stress behavior of glassy thermosets von Moller, James C., Kedziora, Gary S., Barr, Stephen A., Breitzman, Timothy D., Berry, Rajiv J.

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Dielectric characteristics of polyimide CP2 von Jacobs, J. David, Arlen, Mike J., Wang, David H., Ounaies, Zoubeida, Berry, Rajiv, Tan, Loon-Seng, Garrett, Patrick H., Vaia, Richard A.

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Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain von Kedziora, Gary S., Moller, James, Berry, Rajiv, Nepal, Dhriti

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