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Publications
[/vc_column_text][/vc_column_inner][vc_column_inner column_padding=”no-extra-padding” column_padding_tablet=”inherit” column_padding_phone=”inherit” column_padding_position=”all” column_element_spacing=”default” background_color_opacity=”1″ background_hover_color_opacity=”1″ column_shadow=”none” column_border_radius=”none” column_link_target=”_self” advanced_gradient_angle=”0″ gradient_direction=”left_to_right” overlay_strength=”0.3″ width=”1/6″ tablet_width_inherit=”default” animation_type=”default” bg_image_animation=”none” border_type=”simple” column_border_width=”none” column_border_style=”solid” gradient_type=”default” offset=”vc_hidden-xs”][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row type=”full_width_background” full_screen_row_position=”middle” column_margin=”default” column_direction=”default” column_direction_tablet=”default” column_direction_phone=”default” scene_position=”center” top_padding=”48″ bottom_padding=”64″ text_color=”dark” text_align=”left” row_border_radius=”none” row_border_radius_applies=”bg” overflow=”visible” class=”home_body_content_row” advanced_gradient_angle=”0″ overlay_strength=”0.3″ gradient_direction=”left_to_right” shape_divider_position=”bottom” bg_image_animation=”none” gradient_type=”default” shape_type=””][vc_column column_padding=”no-extra-padding” column_padding_tablet=”inherit” column_padding_phone=”inherit” column_padding_position=”all” column_element_spacing=”default” background_color_opacity=”1″ background_hover_color_opacity=”1″ column_shadow=”none” column_border_radius=”none” column_link_target=”_self” column_position=”default” el_class=”home_body_content_col” advanced_gradient_angle=”0″ gradient_direction=”left_to_right” overlay_strength=”0.3″ width=”1/1″ tablet_width_inherit=”default” tablet_text_alignment=”default” phone_text_alignment=”default” animation_type=”default” bg_image_animation=”none” border_type=”simple” column_border_width=”none” column_border_style=”solid” gradient_type=”default”][vc_column_text]Preprint- J. W. S. McCullough, P. V. Coveney, “Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow”, (2023) DOI: 10.21203/rs.3.rs-2859390/v1
- J. W. S. McCullough, P. V. Coveney, “High resolution simulation of basilar artery infarct and flow within the circle of Willis”, (2023) DOI: 10.21203/rs.3.rs-2859399/v1
- T. Weaving, A. Ralli, W. M. Kirby, P. J. Love, S. Succi, P.V. Coveney, “Benchmarking Noisy Intermediate Scale Quantum Error Mitigation Strategies for Ground State Preparation of the HCl Molecule”, (2023) arXiv:2303.00445
- W. Edeling, “On the deep active subspace method”, (2022), doi: 10.13140/RG.2.2.35776.87049
In Press
- J. Suter, M. Vassaux and P. V. Coveney, “Molecular dynamics elucidates the origin of the enhancement of polymer properties by graphene”, Advanced Materials (2023) DOI: 10.1002/adma.202302237
2023
- J. L. Suter, M. Vassaux, P. V. Coveney, “Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites”, Journal of Advanced Materials (2023) DOI: 10.1002/adma.202302237
- A. Bhati, A. Hoti, A. Potterton, M. K. Bieniek, P. V. Coveney, “Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets”, Journal of Chemical Theory and Computation (2023) DOI: 10.1021/acs.jctc.3c00020
- K. Ahmad, A. Javed, C. Lanphere, P. V. Coveney, E. V. Orlova, S. Howorka, “Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations”, Nature Communications (2023), DOI: 10.1038/s41467-023-38681-5
- A. Ralli, T. Weaving, A. Tranter, W. M. Kirby, P. J. Love, P. V. Coveney, “Unitary Partitioning and Contextual Subspace Variational Quantum Eigensolver”, Physical Review Research (2023) DOI:10.1103/PhysRevResearch.5.013095
- M. Bieniek, A. Wade, A. Bhati, S. Wan and P. V. Coveney, “TIES 2.0: a Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal”, Journal of Chemical Information and Modeling (2023) DOI:10.1021/acs.jcim.2c01596
2022
- D. Nepal, S Kang, K. M. Adstedt, K. Kanhaiya, M. R. Bockstaller, L. C. Brinson, M. J. Buehler, P. V. Coveney, K. Dayal, J. A. El-Awady, L. C. Henderson, D. L. Kaplan, S. Keten, N. A. Kotov, G. C. Schatz, S. Vignolini, F. Vollrath, Y. Wang, B. I. Yakobson, V. V. Tsukruk, H. Heinz, “Hierarchically Structured Bioinspired Nanocomposites”, Nature Materials (2022) DOI:10.1038/s41563-022-01384-1
- D. Groen, H. Arabnejad, D. Suleimenova, W. Edeling, E. Raffin, Y. Xue, K. Bronik, N. Monnier, P. V. Coveney, “FabSim3: An automation toolkit for verified simulations using high performance computing”, Computer Physics Communications (2022) DOI:10.1016/j.cpc.2022.108596
- A. P. Bhati and P. V. Coveney, “Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols”, J. Chem. Theory Comput. (2022) DOI: 10.1021/acs.jctc.1c01288
