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Hydrogen bonding heterogeneity correlates with protein folding transition state passage time as revealed by data sonification
Scaletti, Carla, Russell, Premila P. Samuel, Hebel, Kurt J., Rickard, Meredith M., Boob, Mayank, Danksagmüller, Franz, Taylor, Stephen A., Pogorelov, Taras V., Gruebele, Martin
Published in Proceedings of the National Academy of Sciences - PNAS (28.05.2024)
Published in Proceedings of the National Academy of Sciences - PNAS (28.05.2024)
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Journal Article
Mapping the Energetics of Water–Protein and Water–Ligand Interactions with the “Natural” HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules
Amadasi, Alessio, Spyrakis, Francesca, Cozzini, Pietro, Abraham, Donald J., Kellogg, Glen E., Mozzarelli, Andrea
Published in Journal of molecular biology (21.04.2006)
Published in Journal of molecular biology (21.04.2006)
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Journal Article
Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water
Jiang, Hao, Moultos, Othonas A, Economou, Ioannis G, Panagiotopoulos, Athanassios Z
Published in The journal of physical chemistry. B (08.12.2016)
Published in The journal of physical chemistry. B (08.12.2016)
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Journal Article
Algorithm to catalogue topologies of dynamic lipid hydrogen-bond networks
Karathanou, Konstantina, Bondar, Ana-Nicoleta
Published in Biochimica et biophysica acta. Biomembranes (01.04.2022)
Published in Biochimica et biophysica acta. Biomembranes (01.04.2022)
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Journal Article
Systematic Detection and Characterization of Hydrogen Bonding in Proteins via Local Vibrational Modes
Verma, Niraj, Tao, Yunwen, Kraka, Elfi
Published in The journal of physical chemistry. B (18.03.2021)
Published in The journal of physical chemistry. B (18.03.2021)
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Journal Article
Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
Heyden, Matthias, Sun, Jian, Funkner, Stefan, Mathias, Gerald, Forbert, Harald, Havenith, Martina, Marx, Dominik, Klein, Michael L.
Published in Proceedings of the National Academy of Sciences - PNAS (06.07.2010)
Published in Proceedings of the National Academy of Sciences - PNAS (06.07.2010)
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Journal Article
Ab initio investigation of cationic water cluster (H2O)13+ via particle swarm optimization algorithm
Wen, Yi-Ming, Zhang, Shuai-Kang, Hu, Cui-E, Cheng, Yan
Published in Theoretical chemistry accounts (01.06.2019)
Published in Theoretical chemistry accounts (01.06.2019)
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Journal Article
LeScore: a scoring function incorporating hydrogen bonding penalty for protein–ligand docking
Xie, Aowei, Zhao, Guangjian, Liang, Huicong, Gao, Ting, Gao, Xinru, Hou, Ning, Wei, Fengjiao, Li, Jiajie, Zhao, Hongtao, Xu, Ximing
Published in Journal of molecular modeling (01.04.2025)
Published in Journal of molecular modeling (01.04.2025)
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Journal Article
Removal of the environmental pollutant carbamazepine using molecular imprinted adsorbents: Molecular simulation, adsorption properties, and mechanisms
He, Qin, Liang, Jian-Jun, Chen, Li-Xi, Chen, Shu-Li, Zheng, Huai-Li, Liu, Hong-Xia, Zhang, Hui-Jie
Published in Water research (Oxford) (01.01.2020)
Published in Water research (Oxford) (01.01.2020)
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