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Nepal, Dhriti, Kang, Saewon, Adstedt, Katarina M., Kanhaiya, Krishan, Bockstaller, Michael R., Brinson, L. Catherine, Buehler, Markus J., Coveney, Peter V., Dayal, Kaushik, El-Awady, Jaafar A., Henderson, Luke C., Kaplan, David L., Keten, Sinan, Kotov, Nicholas A., Schatz, George C., Vignolini, Silvia, Vollrath, Fritz, Wang, Yusu, Yakobson, Boris I., Tsukruk, Vladimir V., Heinz, Hendrik
Published in Nature materials (01.01.2023)
Published in Nature materials (01.01.2023)
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Dynamic endothelial cell rearrangements drive developmental vessel regression
Franco, Claudio A, Jones, Martin L, Bernabeu, Miguel O, Geudens, Ilse, Mathivet, Thomas, Rosa, Andre, Lopes, Felicia M, Lima, Aida P, Ragab, Anan, Collins, Russell T, Phng, Li-Kun, Coveney, Peter V, Gerhardt, Holger
Published in PLoS biology (01.04.2015)
Published in PLoS biology (01.04.2015)
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Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling
Franco, Claudio A, Jones, Martin L, Bernabeu, Miguel O, Vion, Anne-Clemence, Barbacena, Pedro, Fan, Jieqing, Mathivet, Thomas, Fonseca, Catarina G, Ragab, Anan, Yamaguchi, Terry P, Coveney, Peter V, Lang, Richard A, Gerhardt, Holger
Published in eLife (04.02.2016)
Published in eLife (04.02.2016)
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Periodic orbits in chaotic systems simulated at low precision
Klöwer, Milan, Coveney, Peter V., Paxton, E. Adam, Palmer, Tim N.
Published in Scientific reports (14.07.2023)
Published in Scientific reports (14.07.2023)
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Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure
Tranter, Andrew, Love, Peter J., Mintert, Florian, Wiebe, Nathan, Coveney, Peter V.
Published in Entropy (Basel, Switzerland) (13.12.2019)
Published in Entropy (Basel, Switzerland) (13.12.2019)
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The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase
Wan, Shunzhou, Bhati, Agastya P., Wright, David W., Wade, Alexander D., Tresadern, Gary, van Vlijmen, Herman, Coveney, Peter V.
Published in Scientific reports (21.06.2022)
Published in Scientific reports (21.06.2022)
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The effect of protein mutations on drug binding suggests ensuing personalised drug selection
Wan, Shunzhou, Kumar, Deepak, Ilyin, Valentin, Al Homsi, Ussama, Sher, Gulab, Knuth, Alexander, Coveney, Peter V.
Published in Scientific reports (29.06.2021)
Published in Scientific reports (29.06.2021)
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High-throughput binding affinity calculations at extreme scales
Dakka, Jumana, Turilli, Matteo, Wright, David W, Zasada, Stefan J, Balasubramanian, Vivek, Wan, Shunzhou, Coveney, Peter V, Jha, Shantenu
Published in BMC bioinformatics (21.12.2018)
Published in BMC bioinformatics (21.12.2018)
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Conformational Effects on the pro-S Hydrogen Abstraction Reaction in Cyclooxygenase-1: An Integrated QM/MM and MD Study
Christov, Christo Z, Lodola, Alessio, Karabencheva-Christova, Tatyana G, Wan, Shunzhou, Coveney, Peter V, Mulholland, Adrian J
Published in Biophysical journal (05.03.2013)
Published in Biophysical journal (05.03.2013)
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Host genotype and time dependent antigen presentation of viral peptides: predictions from theory
Eccleston, R. Charlotte, Coveney, Peter V., Dalchau, Neil
Published in Scientific reports (30.10.2017)
Published in Scientific reports (30.10.2017)
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Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields
Edeling, Wouter, Vassaux, Maxime, Yang, Yiming, Wan, Shunzhou, Guillas, Serge, Coveney, Peter V.
Published in npj computational materials (03.05.2024)
Published in npj computational materials (03.05.2024)
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