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Number of items: 125.

2025

Amaro, Rommie E; Åqvist, Johan; Bahar, Ivet; Battistini, Federica; Bellaiche, Adam; Beltran, Daniel; Biggin, Philip C; ... Orozco, Modesto; + view all Amaro, Rommie E; Åqvist, Johan; Bahar, Ivet; Battistini, Federica; Bellaiche, Adam; Beltran, Daniel; Biggin, Philip C; Bonomi, Massimiliano; Bowman, Gregory R; Bryce, Richard A; Bussi, Giovanni; Carloni, Paolo; Case, David A; Cavalli, Andrea; Chang, Chia-En A; Cheatham, Thomas E; Cheung, Margaret S; Chipot, Christophe; Chong, Lillian T; Choudhary, Preeti; Cisneros, G Andres; Clementi, Cecilia; Collepardo-Guevara, Rosana; Coveney, Peter; Covino, Roberto; Crawford, T Daniel; Dal Peraro, Matteo; De Groot, Bert L; Delemotte, Lucie; De Vivo, Marco; Essex, Jonathan W; Fraternali, Franca; Gao, Jiali; Gelpí, Josep Ll; Gervasio, Francesco L; González-Nilo, Fernando D; Grubmüller, Helmut; Guenza, Marina G; Guzman, Horacio V; Harris, Sarah; Head-Gordon, Teresa; Hernandez, Rigoberto; Hospital, Adam; Huang, Niu; Huang, Xuhui; Hummer, Gerhard; Iglesias-Fernández, Javier; Jensen, Jan H; Jha, Shantenu; Jiao, Wanting; Jorgensen, William L; Kamerlin, Shina CL; Khalid, Syma; Laughton, Charles; Levitt, Michael; Limongelli, Vittorio; Lindahl, Erik; Lindorff-Larsen, Kresten; Loverde, Sharon; Lundborg, Magnus; Luo, Yun L; Luque, F Javier; Lynch, Charlotte I; MacKerell, Alexander D; Magistrato, Alessandra; Marrink, Siewert J; Martin, Hugh; McCammon, J Andrew; Merz, Kenneth; Moliner, Vicent; Mulholland, Adrian J; Murad, Sohail; Naganathan, Athi N; Nangia, Shikha; Noe, Frank; Noy, Agnes; Oláh, Julianna; O'Mara, Megan L; Ondrechen, Mary Jo; Onuchic, Jose N; Onufriev, Alexey; Osuna, Sílvia; Palermo, Giulia; Panchenko, Anna R; Pantano, Sergio; Parish, Carol; Parrinello, Michele; Perez, Alberto; Perez-Acle, Tomas; Perilla, Juan R; Pettitt, B Montgomery; Pietropaolo, Adriana; Piquemal, Jean-Philip; Poma, Adolfo B; Praprotnik, Matej; Ramos, Maria J; Ren, Pengyu; Reuter, Nathalie; Roitberg, Adrian; Rosta, Edina; Rovira, Carme; Roux, Benoit; Rothlisberger, Ursula; Sanbonmatsu, Karissa Y; Schlick, Tamar; Shaytan, Alexey K; Simmerling, Carlos; Smith, Jeremy C; Sugita, Yuji; Świderek, Katarzyna; Taiji, Makoto; Tao, Peng; Tieleman, D Peter; Tikhonova, Irina G; Tirado-Rives, Julian; Tuñón, Iñaki; Van der Kamp, Marc W; Van der Spoel, David; Velankar, Sameer; Voth, Gregory A; Wade, Rebecca; Warshel, Ariel; Welborn, Valerie Vaissier; Wetmore, Stacey D; Wheeler, Travis J; Wong, Chung F; Yang, Lee-Wei; Zacharias, Martin; Orozco, Modesto; - view fewer (2025) The need to implement FAIR principles in biomolecular simulations. Nature Methods , 22 (4) pp. 641-645. 10.1038/s41592-025-02635-0.

2024

Edeling, Wouter; Vassaux, Maxime; Yang, Yiming; Wan, Shunzhou; Guillas, Serge; Coveney, Peter V; (2024) Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields. npj Computational Materials , 10 , Article 87. 10.1038/s41524-024-01272-z.

Lo, Sharp CY; McCullough, Jon WS; Xue, Xiao; Coveney, Peter V; (2024) Uncertainty quantification of the impact of peripheral arterial disease on abdominal aortic aneurysms in blood flow simulations. Journal of the Royal Society Interface , 21 (213) , Article 20230656. 10.1098/rsif.2023.0656.

McCullough, Jon WS; Coveney, Peter V; (2024) Uncertainty quantification of the lattice Boltzmann method focussing on studies of human-scale vascular blood flow. Scientific Reports , 14 (1) , Article 11317. 10.1038/s41598-024-61708-w.

O'Connor, Joseph; Laizet, Sylvain; Wynn, Andrew; Edeling, Wouter; Coveney, Peter V; (2024) Quantifying uncertainties in direct numerical simulations of a turbulent channel flow. Computers & Fluids , 268 , Article 106108. 10.1016/j.compfluid.2023.106108.

Ralli, Alexis; Williams de la Bastida, Michael; Coveney, Peter V; (2024) Scalable approach to quantum simulation via projection-based embedding. Physical Review A , 109 (2) , Article 022418. 10.1103/physreva.109.022418.

Wan, S; Coveney, PV; (2024) Introduction to Computational Biomedicine. Methods in Molecular Biology , 2716 pp. 1-13. 10.1007/978-1-0716-3449-3_1.

Xue, Xiao; McCullough, Jon WS; Lo, Sharp Chim Yui; Zacharoudiou, Ioannis; Joó, Bálint; Coveney, Peter V; (2024) The Lattice Boltzmann Based Large Eddy Simulations for the Stenosis of the Aorta. In: Franco, Leonardo and Mulatier, Clélia de and Paszynski, Maciej and Krzhizhanovskaya, Valeria V and Dongarra, Jack J and Sloot, Peter MA, (eds.) Lecture Notes in Computer Science. (pp. pp. 408-420). Springer Verlag: Cham, Switzerland.

2023

Ahmad, Katya; Javed, Abid; Lanphere, Conor; Coveney, Peter V; Orlova, Elena V; Howorka, Stefan; (2023) Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations. Nature Communications , 14 , Article 3630. 10.1038/s41467-023-38681-5.

Bhati, Agastya P; Hoti, Art; Potterton, Andrew; Bieniek, Mateusz K; Coveney, Peter V; (2023) Long Time Scale Ensemble Methods in Molecular Dynamics: Ligand–Protein Interactions and Allostery in SARS-CoV-2 Targets. Journal of Chemical Theory and Computation 10.1021/acs.jctc.3c00020. (In press).

Bieniek, Mateusz K; Wade, Alexander D; Bhati, Agastya P; Wan, Shunzhou; Coveney, Peter V; (2023) TIES 2.0: A Dual-Topology Open Source Relative Binding Free Energy Builder with Web Portal. Journal of Chemical Information and Modeling 10.1021/acs.jcim.2c01596. (In press).

Groen, D; Arabnejad, H; Suleimenova, D; Edeling, W; Raffin, E; Xue, Y; Bronik, K; ... Coveney, PV; + view all Groen, D; Arabnejad, H; Suleimenova, D; Edeling, W; Raffin, E; Xue, Y; Bronik, K; Monnier, N; Coveney, PV; - view fewer (2023) FabSim3: An automation toolkit for verified simulations using high performance computing. Computer Physics Communications , 283 , Article 108596. 10.1016/j.cpc.2022.108596. (In press).

Klower, Milan; Coveney, Peter V; Paxton, E Adam; Palmer, Tim N; (2023) Periodic orbits in chaotic systems simulated at low precision. Scientific Reports , 13 , Article 11410. 10.1038/s41598-023-37004-4.

McCullough, JWS; Coveney, PV; (2023) High resolution simulation of basilar artery infarct and flow within the circle of Willis. Scientific Reports , 13 , Article 21665. 10.1038/s41598-023-48776-0.

Nepal, Dhriti; Kang, Saewon; Adstedt, Katarina M; Kanhaiya, Krishan; Bockstaller, Michael R; Brinson, L Catherine; Buehler, Markus J; ... Heinz, Hendrik; + view all 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; - view fewer (2023) Hierarchically structured bioinspired nanocomposites. Nature Materials , 22 (1) pp. 18-35. 10.1038/s41563-022-01384-1.

Suter, James L; Vassaux, Maxime; Coveney, Peter V; (2023) Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites. Advanced Materials , Article e2302237. 10.1002/adma.202302237. (In press).

Wan, Shunzhou; Bhati, Agastya P; Coveney, Peter V; (2023) Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions. Journal of Chemical Theory and Computation 10.1021/acs.jctc.3c00842. (In press).

Wan, Shunzhou; Bhati, Agastya P; Wade, Alexander D; Coveney, Peter V; (2023) Ensemble-Based Approaches Ensure Reliability and Reproducibility. Journal of Chemical Information and Modeling 10.1021/acs.jcim.3c01654. (In press).

Weaving, Tim; Ralli, Alexis; Kirby, William M; Tranter, Andrew; Love, Peter J; Coveney, Peter V; (2023) A Stabilizer Framework for the Contextual Subspace Variational Quantum Eigensolver and the Noncontextual Projection Ansatz. Journal of Chemical Theory and Computation , 19 (3) pp. 808-821. 10.1021/acs.jctc.2c00910.

2022

Bhati, Agastya P; Coveney, Peter V; (2022) Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols. Journal of Chemical Theory and Computation 10.1021/acs.jctc.1c01288. (In press).

Bronik, K; Roa, WM; Vassaux, M; Edeling, W; Coveney, P; (2022) Automated Variance-Based Sensitivity Analysis of a Heterogeneous Atomistic-Continuum System. In: Groen, D and DeMulatier, C and Paszynski, M and Krzhizhanovskaya, VV and Dongarra, JJ and Sloot, PMA, (eds.) Proceedings of the 22nd International Conference: Computational Science – ICCS 2022. (pp. pp. 762-766). Springer Nature

Lo, Sharp CY; McCullough, Jon WS; Coveney, Peter V; (2022) Parametric analysis of an efficient boundary condition to control outlet flow rates in large arterial networks. Scientific Reports , 12 , Article 19092. 10.1038/s41598-022-21923-9.

Morillo, Julian; Vassaux, Maxime; Coveney, Peter V; Garcia-Gasulla, Marta; (2022) Hybrid parallelization of molecular dynamics simulations to reduce load imbalance. Journal of Supercomputing , 78 (7) pp. 9184-9215. 10.1007/s11227-021-04214-4.

Vassaux, Maxime; Müller, Werner A; Suter, James L; Vijayaraghavan, Aravind; Coveney, Peter V; (2022) Mechanically Stable Ultrathin Layered Graphene Nanocomposites Alleviate Residual Interfacial Stresses: Implications for Nanoelectromechanical Systems. ACS Applied Nano Materials , 5 (12) pp. 17969-17976. 10.1021/acsanm.2c03955.

Wade, Alexander D; Bhati, Agastya P; Wan, Shunzhou; Coveney, Peter V; (2022) Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility. Journal of Chemical Theory and Computation 10.1021/acs.jctc.2c00114. (In press).

Wan, Shunzhou; Bhati, Agastya P; Wright, David W; Wade, Alexander D; Tresadern, Gary; van Vlijmen, Herman; Coveney, Peter V; (2022) The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase. Scientific Reports , 12 , Article 10433. 10.1038/s41598-022-13319-6.

Wan, Shunzhou; Bhati, Agastya P; Wright, David W; Wall, Ian D; Graves, Alan P; Green, Darren; Coveney, Peter V; (2022) Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors. Journal of Chemical Information and Modeling 10.1021/acs.jcim.2c00255. (In press).

2021

Bhati, AP; Wan, S; Alfè, D; Clyde, AR; Bode, M; Tan, L; Titov, M; ... Coveney, PV; + view all Bhati, AP; Wan, S; Alfè, D; Clyde, AR; Bode, M; Tan, L; Titov, M; Merzky, A; Turilli, M; Jha, S; Highfield, RR; Rocchia, W; Scafuri, N; Succi, S; Kranzlmüller, D; Mathias, G; Wifling, D; Donon, Y; Meglio, AD; Vallecorsa, S; Ma, H; Trifan, A; Ramanathan, A; Brettin, T; Partin, A; Xia, F; Duan, X; Stevens, R; Coveney, PV; - view fewer (2021) Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. Interface Focus , 11 (6) , Article 20210018. 10.1098/rsfs.2021.0018.

Bieniek, MK; Bhati, AP; Wan, S; Coveney, PV; (2021) TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing. Journal of Chemical Theory and Computation 10.1021/acs.jctc.0c01179. (In press).

Coveney, PV; Groen, D; Hoekstra, AG; (2021) Reliability and reproducibility in computational science: implementing validation, verification and uncertainty quantification in silico. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences , 379 (2197) , Article 20200409. 10.1098/rsta.2020.0409.

Coveney, PV; Highfield, RR; (2021) When we can trust computers (and when we can't). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 379 (2197) , Article 20200067. 10.1098/rsta.2020.0067.

Diederichs, T; Ahmad, K; Burns, JR; Nguyen, QH; Siwy, ZS; Tornow, M; Coveney, PV; ... Howorka, S; + view all Diederichs, T; Ahmad, K; Burns, JR; Nguyen, QH; Siwy, ZS; Tornow, M; Coveney, PV; Tampé, R; Howorka, S; - view fewer (2021) Principles of Small-Molecule Transport through Synthetic Nanopores. ACS Nano , 15 (10) pp. 16194-16206. 10.1021/acsnano.1c05139.

Edeling, W; Arabnejad, H; Sinclair, R; Suleimenova, D; Gopalakrishnan, K; Bosak, B; Groen, D; ... Coveney, PV; + view all Edeling, W; Arabnejad, H; Sinclair, R; Suleimenova, D; Gopalakrishnan, K; Bosak, B; Groen, D; Mahmood, I; Crommelin, D; Coveney, PV; - view fewer (2021) The impact of uncertainty on predictions of the CovidSim epidemiological code. Nature Computational Science , 1 (2) pp. 128-135. 10.1038/s43588-021-00028-9.

Gheorghiu, A; Coveney, PV; Arabi, AA; (2021) The influence of external electric fields on proton transfer tautomerism in the guanine-cytosine base pair. Physical Chemistry Chemical Physics , 23 (10) pp. 6252-6265. 10.1039/d0cp06218a.

Groen, D; Arabnejad, H; Jancauskas, V; Edeling, WN; Jansson, F; Richardson, RA; Lakhlili, J; ... Coveney, PV; + view all Groen, D; Arabnejad, H; Jancauskas, V; Edeling, WN; Jansson, F; Richardson, RA; Lakhlili, J; Veen, L; Bosak, B; Kopta, P; Wright, DW; Monnier, N; Karlshoefer, P; Suleimenova, D; Sinclair, R; Vassaux, M; Nikishova, A; Bieniek, M; Luk, OO; Kulczewski, M; Raffin, E; Crommelin, D; Hoenen, O; Coster, DP; Piontek, T; Coveney, PV; - view fewer (2021) VECMAtk: a scalable verification, validation and uncertainty quantification toolkit for scientific simulations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 379 (2197) , Article 20200221. 10.1098/rsta.2020.0221.

Lee, H; Merzky, A; Tan, L; Titov, M; Turilli, M; Alfe, D; Bhati, A; ... Jha, S; + view all Lee, H; Merzky, A; Tan, L; Titov, M; Turilli, M; Alfe, D; Bhati, A; Brace, A; Clyde, A; Coveney, P; Ma, H; Ramanathan, A; Stevens, R; Trifan, A; Van Dam, H; Wan, S; Wilkinson, S; Jha, S; - view fewer (2021) Scalable HPC & AI infrastructure for COVID-19 therapeutics. PASC '21: Proceedings of the Platform for Advanced Scientific Computing Conference , Article 2. 10.1145/3468267.3470573.

McCullough, JWS; Coveney, PV; (2021) An efficient, localised approach for the simulation of elastic blood vessels using the lattice Boltzmann method. Scientific Reports , 11 , Article 24260. 10.1038/s41598-021-03584-2.

McCullough, JWS; Coveney, PV; (2021) High fidelity blood flow in a patient-specific arteriovenous fistula. Scientific Reports , 11 , Article 22301. 10.1038/s41598-021-01435-8.

McCullough, JWS; Richardson, RA; Patronis, A; Halver, R; Marshall, R; Ruefenacht, M; Wylie, BJM; ... Coveney, PV; + view all McCullough, JWS; Richardson, RA; Patronis, A; Halver, R; Marshall, R; Ruefenacht, M; Wylie, BJM; Odaker, T; Wiedemann, M; Lloyd, B; Neufeld, E; Sutmann, G; Skjellum, A; Kranzlmüller, D; Coveney, PV; - view fewer (2021) Towards Blood Flow in the Virtual Human: Efficient Self-Coupling of HemeLB. Interface focus , 11 (1) , Article 20190119. 10.1098/rsfs.2019.0119.

Ralli, A; Love, PJ; Tranter, A; Coveney, PV; (2021) Implementation of measurement reduction for the variational quantum eigensolver. Physical Review Research , 3 (3) , Article 033195. 10.1103/PhysRevResearch.3.033195.

Saadi, AA; Alfe, D; Babuji, Y; Bhati, A; Blaiszik, B; Brace, A; Brettin, T; ... Yin, J; + view all Saadi, AA; Alfe, D; Babuji, Y; Bhati, A; Blaiszik, B; Brace, A; Brettin, T; Chard, K; Chard, R; Clyde, A; Coveney, P; Foster, I; Gibbs, T; Jha, S; Keipert, K; Kranzlmüller, D; Kurth, T; Lee, H; Li, Z; Ma, H; Mathias, G; Merzky, A; Partin, A; Ramanathan, A; Shah, A; Stern, A; Stevens, R; Tan, L; Titov, M; Trifan, A; Tsaris, A; Turilli, M; Van Dam, H; Wan, S; Wifling, D; Yin, J; - view fewer (2021) IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. In: Proceedings of ICPP 2021: 50th International Conference on Parallel Processing. Association for Computing Machinery (ACM): New York, NY, USA.

Suleimenova, D; Arabnejad, H; Edeling, WN; Coster, D; Luk, OO; Lakhlili, J; Jancauskas, V; ... Groen, D; + view all Suleimenova, D; Arabnejad, H; Edeling, WN; Coster, D; Luk, OO; Lakhlili, J; Jancauskas, V; Kulczewski, M; Veen, L; Ye, D; Zun, P; Krzhizhanovskaya, V; Hoekstra, A; Crommelin, D; Coveney, PV; Groen, D; - view fewer (2021) Tutorial applications for Verification, Validation and Uncertainty Quantification using VECMA toolkit. Journal of Computational Science , 53 , Article 101402. 10.1016/j.jocs.2021.101402.

Suter, JL; Coveney, PV; (2021) Principles governing control of aggregation and dispersion of aqueous graphene oxide. Scientific Reports , 11 (1) , Article 22460. 10.1038/s41598-021-01626-3.

Vassaux, M; Gopalakrishnan, K; Sinclair, RC; Richardson, RA; Coveney, PV; (2021) Accelerating Heterogeneous Multiscale Simulations of Advanced Materials Properties with Graph-Based Clustering. Advanced Theory and Simulations , 4 (2) , Article 2000234. 10.1002/adts.202000234.

Vassaux, M; Wan, S; Edeling, W; Coveney, PV; (2021) Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation. Journal of Chemical Theory and Computation 10.1021/acs.jctc.1c00526. (In press).

Wan, S; Bhati, AP; Wade, AD; Alfè, D; Coveney, PV; (2021) Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease. Molecular Systems Design & Engineering 10.1039/d1me00124h. (In press).

Wan, S; Kumar, D; Ilyin, V; Al Homsi, U; Sher, G; Knuth, A; Coveney, PV; (2021) The effect of protein mutations on drug binding suggests ensuing personalised drug selection. Scientific Reports , 11 (1) , Article 13452. 10.1038/s41598-021-92785-w.

Wan, S; Sinclair, RC; Coveney, PV; (2021) Uncertainty quantification in classical molecular dynamics. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 379 (2197) , Article 20200082. 10.1098/rsta.2020.0082.

2020

Coveney, PV; Highfield, RR; (2020) From digital hype to analogue reality: Universal simulation beyond the quantum and exascale eras. Journal of Computational Science , Article 101093. 10.1016/j.jocs.2020.101093. (In press).

Gheorghiu, A; Coveney, PV; Arabi, AA; (2020) The influence of base pair tautomerism on single point mutations in aqueous DNA. Interface Focus , 10 (6) , Article 20190120. 10.1098/rsfs.2019.0120.

Richardson, RA; Wright, DW; Edeling, W; Jancauskas, V; Lakhlili, J; Coveney, PV; (2020) EasyVVUQ: A library for verification, validation and uncertainty quantification in high performance computing. Journal of Open Research Software , 8 (1) , Article 11. 10.5334/JORS.303.

Suter, JL; Sinclair, RC; Coveney, PV; (2020) Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts. Advanced Materials 10.1002/adma.202003213. (In press).

Vassaux, M; Sinclair, RC; Richardson, RA; Suter, JL; Coveney, PV; (2020) Toward High Fidelity Materials Property Prediction from Multiscale Modeling and Simulation. Advanced Theory and Simulations , 3 (1) , Article 1900122. 10.1002/adts.201900122.

Wan, S; Bhati, AP; Zasada, SJ; Coveney, PV; (2020) Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction. Interface Focus , 10 (6) , Article 20200007. 10.1098/rsfs.2020.0007.

Wan, S; Potterton, A; Husseini, FS; Wright, DW; Heifetz, A; Malawski, M; Townsend-Nicholson, A; Wan, S; Potterton, A; Husseini, FS; Wright, DW; Heifetz, A; Malawski, M; Townsend-Nicholson, A; Coveney, PV; - view fewer (2020) Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors. Interface Focus , 10 (6) , Article 20190128. 10.1098/rsfs.2019.0128.

Wan, S; Tresadern, G; Pérez‐Benito, L; Vlijmen, H; Coveney, PV; (2020) Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica‐Exchange. Advanced Theory and Simulations , 3 (1) , Article 1900195. 10.1002/adts.201900195.

Wright, DW; Husseini, F; Wan, S; Meyer, C; van Vlijmen, H; Tresadern, G; Coveney, PV; (2020) Application of the ESMACS Binding Free Energy Protocol to a Multi‐Binding Site Lactate Dehydogenase A Ligand Dataset. Advanced Theory and Simulations , 3 (1) , Article 1900194. 10.1002/adts.201900194.

Wright, DW; Richardson, RA; Edeling, W; Lakhlili, J; Sinclair, RC; Jancauskas, V; Suleimenova, D; ... Coveney, PV; + view all Wright, DW; Richardson, RA; Edeling, W; Lakhlili, J; Sinclair, RC; Jancauskas, V; Suleimenova, D; Bosak, B; Kulczewski, M; Piontek, T; Kopta, P; Chirca, I; Arabnejad, H; Luk, OO; Hoenen, O; Węglarz, J; Crommelin, D; Groen, D; Coveney, PV; - view fewer (2020) Building Confidence in Simulation: Applications of EasyVVUQ. Advanced Theory and Simulations 10.1002/adts.201900246. (In press).

Zasada, SJ; Wright, DW; Coveney, PV; (2020) Large-scale binding affinity calculations on commodity compute clouds. Interface Focus , 10 (6) , Article 0190133.. 10.1098/rsfs.2019.0133.

Zhai, X; Chen, M; Esfahani, SS; Amira, A; Bensaali, F; Abinahed, J; Dakua, S; ... Coveney, P; + view all Zhai, X; Chen, M; Esfahani, SS; Amira, A; Bensaali, F; Abinahed, J; Dakua, S; Richardson, RA; Coveney, P; - view fewer (2020) Heterogeneous System-on-Chip-Based Lattice-Boltzmann Visual Simulation System. IEEE Systems Journal , 14 (2) pp. 1592-1601. 10.1109/JSYST.2019.2952459.

2019

Alowayyed, S; Piontek, T; Suter, JL; Hoenen, O; Groen, D; Luk, O; Bosak, B; ... Hoekstra, AG; + view all Alowayyed, S; Piontek, T; Suter, JL; Hoenen, O; Groen, D; Luk, O; Bosak, B; Kopta, P; Kurowski, K; Perks, O; Brabazon, K; Jancauskas, V; Coster, D; Coveney, PV; Hoekstra, AG; - view fewer (2019) Patterns for High Performance Multiscale Computing. Future Generation Computer Systems , 91 pp. 335-346. 10.1016/j.future.2018.08.045.

Alowayyed, S; Vassaux, M; Czaja, B; Coveney, PV; Hoekstra, AG; (2019) Towards heterogeneous multi-scale computing on large scale parallel supercomputers. Supercomputing Frontiers and Innovations , 6 (4) pp. 20-43. 10.14529/jsfi190402.

Boghosian, BM; Coveney, PV; Wang, H; (2019) A New Pathology in the Simulation of Chaotic Dynamical Systems on Digital Computers. Advanced Theory and Simulations , 2 (12) , Article 1900125. 10.1002/adts.201900125.

Coveney, P; Suter, JL; Richardson, RA; Sinclair, RC; Vassaux, M; (2019) The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers. Advanced Theory and Simulations , 2 (5) , Article 1800168. 10.1002/adts.201800168.

Esfahani, SS; Zhai, X; Chen, M; Amira, A; Bensaali, F; AbiNahed, J; Dakua, S; ... Coveney, PV; + view all Esfahani, SS; Zhai, X; Chen, M; Amira, A; Bensaali, F; AbiNahed, J; Dakua, S; Younes, G; Richardson, RA; Coveney, PV; - view fewer (2019) Hemelb Acceleration and Visualization for Cerebral Aneurysms. In: Proceedings of the 2019 IEEE International Conference on Image Processing (ICIP). (pp. pp. 1376-1380). IEEE: Taipei, Taiwan.

Groen, D; Richardson, RA; Wright, DW; Jancauskas, V; Sinclair, R; Karlshoefer, P; Vassaux, M; ... Coveney, PV; + view all Groen, D; Richardson, RA; Wright, DW; Jancauskas, V; Sinclair, R; Karlshoefer, P; Vassaux, M; Arabnejad, H; Piontek, T; Kopta, P; Bosak, B; Lakhlili, J; Hoenen, O; Suleimenova, D; Edeling, W; Crommelin, D; Nikishova, A; Coveney, PV; - view fewer (2019) Introducing VECMAtk - Verification, Validation and Uncertainty Quantification for Multiscale and HPC Simulations. In: Rodrigues, Joao and Cardoso, Pedro and Monteiro, Janio and Lam, Roberto, (eds.) Proceedings of the International Conference on Computational Science (ICCS 2019). (pp. pp. 479-492). Springer: Cham, Switzerland.

Hoekstra, AG; Chopard, B; Coster, D; Zwart, SP; Coveney, PV; (2019) Multiscale computing for science and engineering in the era of exascale performance. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 377 (2142) , Article 20180144. 10.1098/rsta.2018.0144.

Potterton, A; Husseini, FS; Southey, MW; Bodkin, MJ; Heifetz, A; Coveney, PV; Townsend-Nicholson, A; (2019) Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders. Journal of Chemical Theory and Computation , 15 (5) pp. 3316-3330. 10.1021/acs.jctc.8b01270.

Sinclair, RC; Coveney, PV; (2019) Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold. Journal of Chemical Information and Modeling , 59 10.1021/acs.jcim.9b00114.

Sinclair, RC; Suter, JL; Coveney, PV; (2019) Micromechanical exfoliation of graphene on the atomistic scale. Physical Chemistry Chemical Physics , 21 (10) pp. 5716-5722. 10.1039/c8cp07796g.

Succi, S; Coveney, PV; (2019) Big data: The end of the scientific method? [Review]. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 377 (2142) , Article 20180145. 10.1098/rsta.2018.0145.

Tranter, A; Love, PJ; Mintert, F; Wiebe, N; Coveney, PV; (2019) Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure. Entropy , 21 (12) , Article 1218. 10.3390/e21121218.

Vassaux, M; Richardson, RA; Coveney, PV; (2019) The heterogeneous multiscale method applied to inelastic polymer mechanics. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 377 (2142) , Article 20180150. 10.1098/rsta.2018.0150.

Wright, DW; Wan, S; Meyer, C; van Vlijmen, H; Tresadern, G; Coveney, PV; (2019) Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4. Scientific Reports , 9 (1) , Article 6017. 10.1038/s41598-019-41758-1.

2018

Bernabeu, MO; Jones, ML; Nash, RW; Pezzarossa, A; Coveney, PV; Gerhardt, H; Franco, CA; (2018) PolNet: A Tool to Quantify Network-Level Cell Polarity and Blood Flow in Vascular Remodeling. Biophysical Journal , 114 (9) pp. 2052-2058. 10.1016/j.bpj.2018.03.032.

Bhati, AP; Wan, S; Coveney, PV; (2018) Ensemble-based replica exchange alchemical free energy methods: the effect of protein mutations on inhibitor binding. Journal of Chemical Theory and Computation 10.1021/acs.jctc.8b01118. (In press).

Bhati, AP; Wan, S; Hu, Y; Sherborne, B; Coveney, PV; (2018) Uncertainty Quantification in Alchemical Free Energy Methods. Journal of Chemical Theory and Computation , 14 (6) pp. 2867-2880. 10.1021/acs.jctc.7b01143.

Boulanger, DSM; Eccleston, RC; Phillips, A; Coveney, P; Elliott, T; Dalchau, N; (2018) A Mechanistic Model for Predicting Cell Surface Presentation of Competing Peptides by MHC Class I Molecules. Frontiers in Immunology , 9 , Article 1538. 10.3389/fimmu.2018.01538.

Dakka, J; Farkas-Pall, K; Balasubramanian, V; Turilli, M; Wan, S; Wright, DW; Zasada, S; ... Jha, S; + view all Dakka, J; Farkas-Pall, K; Balasubramanian, V; Turilli, M; Wan, S; Wright, DW; Zasada, S; Coveney, PV; Jha, S; - view fewer (2018) Enabling trade-offs between accuracy and computational cost: Adaptive algorithms to reduce time to clinical insight. In: (Proceedings) 2018 18th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGRID). (pp. pp. 572-577). IEEE: Washington DC, USA.

Dakka, J; Farkas-Pall, K; Turilli, M; Wright, DW; Coveney, PV; Jha, S; (2018) Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations. In: Proceedings of IEEE 14th International Conference on e-Science (e-Science) 2018. (pp. pp. 189-200). IEEE: Danvers (MA), USA.

Dakka, J; Turilli, M; Wright, DW; Zasada, SJ; Balasubramanian, V; Wan, S; Coveney, PV; Dakka, J; Turilli, M; Wright, DW; Zasada, SJ; Balasubramanian, V; Wan, S; Coveney, PV; Jha, S; - view fewer (2018) High-throughput binding affinity calculations at extreme scales. BMC Bioinformatics , 19 (Suppl 18) , Article 482. 10.1186/s12859-018-2506-6.

Groen, D; Richardson, RA; Coy, R; Schiller, UD; Chandrashekar, H; Robertson, F; Coveney, PV; (2018) Validation of Patient-Specific Cerebral Blood Flow Simulation Using Transcranial Doppler Measurements. Frontiers in Physiology , 9 , Article 721. 10.3389/fphys.2018.00721.

Patronis, A; Richardson, RA; Schmieschek, S; Wylie, BJN; Nash, RW; Coveney, PV; (2018) Modeling Patient-Specific Magnetic Drug Targeting Within the Intracranial Vasculature. Frontiers In Physiology , 9 , Article 331. 10.3389/fphys.2018.00331.

Sinclair, RC; Suter, JL; Coveney, PV; (2018) Graphene-Graphene Interactions: Friction, Superlubricity and Exfoliation. Advanced Materials , 30 (13) , Article 1705791. 10.1002/adma.201705791.

Suter, JL; Coveney, PV; (2018) Chemically Specific Multiscale Modeling of the Shear-Induced Exfoliation of Clay-Polymer Nanocomposites. ACS Omega , 3 (6) pp. 6439-6445. 10.1021/acsomega.8b00542.

Tranter, A; Love, PJ; Mintert, F; Coveney, PV; (2018) A Comparison of the Bravyi-Kitaev and Jordan-Wigner Transformations for the Quantum Simulation of Quantum Chemistry. Journal of Chemical Theory and Computation , 14 (11) pp. 5617-5630. 10.1021/acs.jctc.8b00450.

2017

Alowayyed, S; Groen, D; Coveney, PV; Hoekstra, AG; (2017) Multiscale computing in the exascale era. Journal of Computational Science , 22 pp. 15-25. 10.1016/j.jocs.2017.07.004.

Altwaijry, NA; Baron, M; Wright, DW; Coveney, PV; Townsend-Nicholson, A; (2017) An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics. Journal of Chemical Theory and Computation , 13 (5) pp. 2254-2270. 10.1021/acs.jctc.6b01246. (In press).

Bhati, AP; Wan, S; Wright, DW; Coveney, PV; (2017) Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration. Journal of Chemical Theory and Computation , 13 (1) pp. 210-222. 10.1021/acs.jctc.6b00979.

Eccleston, RC; Coveney, PV; Dalchau, N; (2017) Host genotype and time dependent antigen presentation of viral peptides: predictions from theory. Scientific Reports , 7 , Article 14367. 10.1038/s41598-017-14415-8.

Eccleston, RC; Wan, S; Dalchau, N; Coveney, PV; (2017) The Role of Multiscale Protein Dynamics in Antigen Presentation and T Lymphocyte Recognition. Frontiers in Immunology , 8 , Article 797. 10.3389/fimmu.2017.00797.

Schmieschek, S; Shamardin, L; Frijters, S; Kruger, T; Schiller, UD; Harting, J; Coveney, PV; (2017) LB3D: A parallel implementation of the Lattice-Boltzmann method for simulation of interacting amphiphilic fluids. Computer Physics Communications , 217 pp. 149-161. 10.1016/j.cpc.2017.03.013.

Wan, S; Bhati, AP; Skerratt, S; Omoto, K; Shanmugasundaram, V; Bagal, SK; Coveney, PV; (2017) Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation. J. Chem. Inf. Model , 57 (4) pp. 897-909. 10.1021/acs.jcim.6b00780.

Wan, S; Bhati, AP; Zasada, SJ; Wall, I; Green, D; Bamborough, P; Coveney, PV; (2017) Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study. Journal of Chemical Theory and Computation , 13 (2) pp. 784-795. 10.1021/acs.jctc.6b00794.

2016

Coveney, PV; Dougherty, ER; Highfield, RR; (2016) Big data need big theory too. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences , 374 , Article 20160153. 10.1098/rsta.2016.0153.

Coveney, PV; Wan, S; (2016) On the calculation of equilibrium thermodynamic properties from molecular dynamics. Physical Chemistry Chemical Physics , 18 (44) pp. 30236-30240. 10.1039/c6cp02349e.

Franco, CA; Jones, ML; Bernabeu, MO; Vion, AC; Barbacena, P; Fan, J; Mathivet, T; ... Gerhardt, H; + view all Franco, CA; Jones, ML; Bernabeu, MO; Vion, AC; Barbacena, P; Fan, J; Mathivet, T; Fonseca, CG; Ragab, A; Yamaguchi, TP; Coveney, PV; Lang, RA; Gerhardt, H; - view fewer (2016) Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling. Elife , 5 , Article e07727. 10.7554/eLife.07727.

O'Malley, PJJ; Babbush, R; Kivlichan, ID; Romero, J; McClean, JR; Barends, R; Kelly, J; ... Martinis, JM; + view all O'Malley, PJJ; Babbush, R; Kivlichan, ID; Romero, J; McClean, JR; Barends, R; Kelly, J; Roushan, P; Tranter, A; Ding, N; Campbell, B; Chen, Y; Chen, Z; Chiaro, B; Dunsworth, A; Fowler, AG; Jeffrey, E; Lucero, E; Megrant, A; Mutus, JY; Neeley, M; Neill, C; Quintana, C; Sank, D; Vainsencher, A; Wenner, J; White, TC; Coveney, PV; Love, PJ; Neven, H; Aspuru-Guzik, A; Martinis, JM; - view fewer (2016) Scalable Quantum Simulation of Molecular Energies. PHYSICAL REVIEW X , 6 (3) 10.1103/PhysRevX.6.031007.

2015

Bunney, TD; Wan, S; Thiyagarajan, N; Sutto, L; Williams, SV; Ashford, P; Koss, H; ... Katan, M; + view all Bunney, TD; Wan, S; Thiyagarajan, N; Sutto, L; Williams, SV; Ashford, P; Koss, H; Knowles, MA; Gervasio, FL; Coveney, PV; Katan, M; - view fewer (2015) The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study. EBioMedicine , 2 (3) 194 - 204. 10.1016/j.ebiom.2015.02.009.

Groen, D; Bhati, A; Suter, JJ; Hetherington, J; Zasada, SJ; Coveney, PV; (2015) FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures. Computer Physics Communications 10.1016/j.cpc.2016.05.020.

Itani, MA; Schiller, UD; Schmieschek, S; Hetherington, J; Bernabeu, MO; Chandrashekar, H; Robertson, F; ... Groen, D; + view all Itani, MA; Schiller, UD; Schmieschek, S; Hetherington, J; Bernabeu, MO; Chandrashekar, H; Robertson, F; Coveney, PV; Groen, D; - view fewer (2015) An automated multiscale ensemble simulation approach for vascular blood flow. Journal of Computational Science , 9 pp. 150-155. 10.1016/j.jocs.2015.04.008.

Suter, JL; Groen, D; Coveney, PV; (2015) Mechanism of Exfoliation and Prediction of Materials Properties of Clay-Polymer Nanocomposites from Multiscale Modeling. Nano Letters , 15 (12) pp. 8108-8113. 10.1021/acs.nanolett.5b03547.

Suter, JL; Groen, D; Coveney, PV; (2015) Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties. Adv Mater , 27 (6) 966 - 984. 10.1002/adma.201403361.

Suter, JL; Kabalan, L; Khader, M; Coveney, PV; (2015) Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays. Geochimica et Cosmochimica Acta , 169 pp. 17-29. 10.1016/j.gca.2015.07.013.

Swadling, JB; Wright, DW; Suter, JL; Coveney, PV; (2015) Structure, dynamics, and function of the hammerhead ribozyme in bulk water and at a clay mineral surface from replica exchange molecular dynamics. Langmuir , 31 (8) pp. 2493-2501. 10.1021/la503685t.

Wan, S; Knapp, B; Wright, DW; Deane, CM; Coveney, PV; (2015) Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment. Journal of Chemical Theory and Computation , 11 (7) pp. 3346-3356. 10.1021/acs.jctc.5b00179.

2014

Bernabeu, MO; Jones, ML; Nielsen, JH; Krüger, T; Nash, RW; Groen, D; Schmieschek, S; ... Coveney, PV; + view all Bernabeu, MO; Jones, ML; Nielsen, JH; Krüger, T; Nash, RW; Groen, D; Schmieschek, S; Hetherington, J; Gerhardt, H; Franco, CA; Coveney, PV; - view fewer (2014) Computer simulations reveal complex distribution of haemodynamic forces in a mouse retina model of angiogenesis. J R Soc Interface , 11 (99) , Article 20140543. 10.1098/rsif.2014.0543.

Borgdorff, J; Ben Belgacem, M; Bona-Casas, C; Fazendeiro, L; Groen, D; Hoenen, O; Mizeranschi, A; ... Chopard, B; + view all Borgdorff, J; Ben Belgacem, M; Bona-Casas, C; Fazendeiro, L; Groen, D; Hoenen, O; Mizeranschi, A; Suter, JL; Coster, D; Coveney, PV; Dubitzky, W; Hoekstra, AG; Strand, P; Chopard, B; - view fewer (2014) Performance of distributed multiscale simulations. Philos Trans A Math Phys Eng Sci , 372 (2021) 10.1098/rsta.2013.0407.

Davies, GB; Krüger, T; Coveney, PV; Harting, J; Bresme, F; (2014) Assembling Ellipsoidal Particles at Fluid Interfaces using Switchable Dipolar Capillary Interactions. Adv Mater , 26 (39) pp. 6715-6719. 10.1002/adma.201402419.

Martin, HS; Jha, S; Coveney, PV; (2014) Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force. J Comput Chem , 35 (9) pp. 692-702. 10.1002/jcc.23525.

Nash, RW; Carver, HB; Bernabeu, MO; Hetherington, J; Groen, D; Krueger, T; Coveney, PV; (2014) Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains. PHYSICAL REVIEW E , 89 (2) , Article 023303. 10.1103/PhysRevE.89.023303.

Wright, DW; Hall, BA; Kenway, OA; Jha, S; Coveney, PV; (2014) Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors. J Chem Theory Comput , 10 (3) 1228 - 1241. 10.1021/ct4007037.

Zasada, SJ; Chang, DCW; Haidar, AN; Coveney, PV; (2014) Flexible composition and execution of large scale applications on distributed e-infrastructures. JOURNAL OF COMPUTATIONAL SCIENCE , 5 (1) 51 - 62. 10.1016/j.jocs.2013.10.009.

2013

Buchsbaum, SF; Mitchell, N; Martin, H; Wiggin, M; Marziali, A; Coveney, PV; Siwy, Z; Buchsbaum, SF; Mitchell, N; Martin, H; Wiggin, M; Marziali, A; Coveney, PV; Siwy, Z; Howorka, S; - view fewer (2013) Disentangling Steric and Electrostatic Factors in Nanoscale Transport Through Confined Space. Nano Letters , 13 (8) pp. 3890-3896. 10.1021/nl401968r.

Groen, D; Borgdorff, J; Bona-Casas, C; Hetherington, J; Nash, RW; Zasada, SJ; Saverchenko, I; ... Coveney, PV; + view all Groen, D; Borgdorff, J; Bona-Casas, C; Hetherington, J; Nash, RW; Zasada, SJ; Saverchenko, I; Mamonski, M; Kurowski, K; Bernabeu, MO; Hoekstra, AG; Coveney, PV; - view fewer (2013) Flexible composition and execution of high performance, high fidelity multiscale biomedical simulations. Interface Focus , 3 (2) , Article 20120087. 10.1098/rsfs.2012.0087.

Groen, D; Hetherington, J; Carver, HB; Nash, RW; Bernabeu, MO; Coveney, PV; (2013) Analysing and modelling the performance of the HemeLB lattice-Boltzmann simulation environment. Journal of Computational Science , 4 (5) 412 -422. 10.1016/j.jocs.2013.03.002.

Koennyu, B; Sadiq, SK; Turanyi, T; Hirmondo, R; Mueller, B; Kraeusslich, H-G; Coveney, PV; Koennyu, B; Sadiq, SK; Turanyi, T; Hirmondo, R; Mueller, B; Kraeusslich, H-G; Coveney, PV; Mueller, V; - view fewer (2013) Gag-Pol Processing during HIV-1 Virion Maturation: A Systems Biology Approach. PLOS Computational Biology , 9 (6) , Article e1003103. 10.1371/journal.pcbi.1003103.

Kunze, MB; Wright, DW; Werbeck, ND; Kirkpatrick, J; Coveney, PV; Hansen, DF; (2013) Loop interactions and dynamics tune the enzymatic activity of the human histone deacetylase 8. J Am Chem Soc , 135 (47) 17862 - 17868. 10.1021/ja408184x.

Lecarpentier, D; Wittenburg, P; Elbers, W; Michelini, A; Kanso, R; Coveney, P; Baxter, R; (2013) EUDAT: A New Cross-Disciplinary Data Infrastructure for Science. International Journal of Digital Curation , 8 (1) 279 - 287. 10.2218/ijdc.v8i1.260.

Rycerz, K; Bubak, M; Ciepiela, E; Dyk, G; Gubala, T; Harezlak, D; Pawlik, M; ... Coveney, P; + view all Rycerz, K; Bubak, M; Ciepiela, E; Dyk, G; Gubala, T; Harezlak, D; Pawlik, M; Groen, D; Suter, J; Zasada, S; Coveney, P; - view fewer (2013) Support for multiscale simulations with molecular dynamics. In: Procedia Computer Science. (pp. 1116 - 1125).

Wright, DW; Deuzing, IP; Flandre, P; van den Eede, P; Govaert, M; Setiawan, L; Coveney, PV; ... Beerens, N; + view all Wright, DW; Deuzing, IP; Flandre, P; van den Eede, P; Govaert, M; Setiawan, L; Coveney, PV; Marcelin, AG; Calvez, V; Boucher, CA; Beerens, N; - view fewer (2013) A Polymorphism at Position 400 in the Connection Subdomain of HIV-1 Reverse Transcriptase Affects Sensitivity to NNRTIs and RNaseH Activity. PLoS One , 8 (10) , Article e74078. 10.1371/journal.pone.0074078.

2012

Groen, D; Hetherington, J; Carver, HB; Nash, RW; Bernabeu, MO; Coveney, PV; (2012) Analyzing and Modeling the Performance of the HemeLB Lattice-Boltzmann Simulation Environment. Journal of Computational Science , 4 (5) pp. 412-422. 10.1016/j.jocs.2013.03.002.

Shublaq, N; Coveney, P; (2012) A ‘Digital Me’: key to implementation. In: Virtual Physiological Human 2012 Conference proceedings.

Swadling, JB; Coveney, PV; Greenwell, HC; (2012) Stability of free and mineral-protected nucleic acids: Implications for the RNA world. Geochimica et Cosmochimica Acta , 83 360 - 378. 10.1016/j.gca.2011.12.023.

2006

De Fabritiis, G; Delgado-Buscalioni, R; Coveney, PV; (2006) Multiscale modeling of liquids with molecular specificity. PHYS REV LETT , 97 (13) , Article 134501. 10.1103/PhysRevLett.97.134501.

This list was generated on Sun Dec 28 15:19:25 2025 GMT.