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Attention-based generative models for de novo molecular design
Dollar, Orion, Joshi, Nisarg, Beck, David A. C., Pfaendtner, Jim
Published in Chemical science (Cambridge) (14.05.2021)
Published in Chemical science (Cambridge) (14.05.2021)
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Ice-nucleating proteins are activated by low temperatures to control the structure of interfacial water
Roeters, Steven J., Golbek, Thaddeus W., Bregnhøj, Mikkel, Drace, Taner, Alamdari, Sarah, Roseboom, Winfried, Kramer, Gertjan, Šantl-Temkiv, Tina, Finster, Kai, Pfaendtner, Jim, Woutersen, Sander, Boesen, Thomas, Weidner, Tobias
Published in Nature communications (19.02.2021)
Published in Nature communications (19.02.2021)
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Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered Ensemble
Deighan, Michael, Bonomi, Massimiliano, Pfaendtner, Jim
Published in Journal of chemical theory and computation (10.07.2012)
Published in Journal of chemical theory and computation (10.07.2012)
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Orientation and Conformation of Proteins at the Air–Water Interface Determined from Integrative Molecular Dynamics Simulations and Sum Frequency Generation Spectroscopy
Alamdari, Sarah, Roeters, Steven J, Golbek, Thaddeus W, Schmüser, Lars, Weidner, Tobias, Pfaendtner, Jim
Published in Langmuir (13.10.2020)
Published in Langmuir (13.10.2020)
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Hierarchical Materials from High Information Content Macromolecular Building Blocks: Construction, Dynamic Interventions, and Prediction
Shao, Li, Ma, Jinrong, Prelesnik, Jesse L., Zhou, Yicheng, Nguyen, Mary, Zhao, Mingfei, Jenekhe, Samson A., Kalinin, Sergei V., Ferguson, Andrew L., Pfaendtner, Jim, Mundy, Christopher J., De Yoreo, James J., Baneyx, François, Chen, Chun-Long
Published in Chemical reviews (28.12.2022)
Published in Chemical reviews (28.12.2022)
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Folding and insertion thermodynamics of the transmembrane WALP peptide
Bereau, Tristan, Bennett, W. F. Drew, Pfaendtner, Jim, Deserno, Markus, Karttunen, Mikko
Published in The Journal of chemical physics (28.12.2015)
Published in The Journal of chemical physics (28.12.2015)
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Detailed Kinetic Modeling of Lignin Pyrolysis for Process Optimization
Hough, Blake R, Schwartz, Daniel T, Pfaendtner, Jim
Published in Industrial & engineering chemistry research (31.08.2016)
Published in Industrial & engineering chemistry research (31.08.2016)
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Quantifying the Dynamics of Protein Self-Organization Using Deep Learning Analysis of Atomic Force Microscopy Data
Ziatdinov, Maxim, Zhang, Shuai, Dollar, Orion, Pfaendtner, Jim, Mundy, Christopher J., Li, Xin, Pyles, Harley, Baker, David, De Yoreo, James J., Kalinin, Sergei V.
Published in Nano letters (13.01.2021)
Published in Nano letters (13.01.2021)
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Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms
Rustam, Sabiha, Schram, Malachi, Lu, Zexi, Chaka, Anne M., Rosenthal, W. Steven, Pfaendtner, Jim
Published in ACS applied materials & interfaces (20.07.2022)
Published in ACS applied materials & interfaces (20.07.2022)
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Hierarchical Self-Assembly Pathways of Peptoid Helices and Sheets
Zhao, Mingfei, Lachowski, Kacper J, Zhang, Shuai, Alamdari, Sarah, Sampath, Janani, Mu, Peng, Mundy, Christopher J, Pfaendtner, Jim, De Yoreo, James J, Chen, Chun-Long, Pozzo, Lilo D, Ferguson, Andrew L
Published in Biomacromolecules (14.03.2022)
Published in Biomacromolecules (14.03.2022)
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Enhancing the Oxidation of Toluene with External Electric Fields: a Reactive Molecular Dynamics Study
Tan, Shen, Xia, Tao, Shi, Yao, Pfaendtner, Jim, Zhao, Shuangliang, He, Yi
Published in Scientific reports (10.05.2017)
Published in Scientific reports (10.05.2017)
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Molecular dynamics investigation of the ionic liquid/enzyme interface: Application to engineering enzyme surface charge
Burney, Patrick R., Nordwald, Erik M., Hickman, Katie, Kaar, Joel L., Pfaendtner, Jim
Published in Proteins, structure, function, and bioinformatics (01.04.2015)
Published in Proteins, structure, function, and bioinformatics (01.04.2015)
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Ion-dependent protein–surface interactions from intrinsic solvent response
Prelesnik, Jesse L., Alberstein, Robert G., Zhang, Shuai, Pyles, Harley, Baker, David, Pfaendtner, Jim, De Yoreo, James J., Tezcan, F. Akif, Remsing, Richard C., Mundy, Christopher J.
Published in Proceedings of the National Academy of Sciences - PNAS (29.06.2021)
Published in Proceedings of the National Academy of Sciences - PNAS (29.06.2021)
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Assessment of molecular dynamics simulations for amorphous poly(3-hexylthiophene) using neutron and X-ray scattering experiments
Wolf, Caitlyn M, Kanekal, Kiran H, Yimer, Yeneneh Y, Tyagi, Madhusudan, Omar-Diallo, Souleymane, Pakhnyuk, Viktoria, Luscombe, Christine K, Pfaendtner, Jim, Pozzo, Lilo D
Published in Soft matter (26.06.2019)
Published in Soft matter (26.06.2019)
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