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Wright, D. W., Hall, B. A., Kenway, O. A., Jha, S., & Coveney, P. V. (2014). Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors. J Chem Theory Comput, 10 (3), 1228-1241. doi:10.1021/ct4007037
Coveney, P. V., Dougherty, E. R., & Highfield, R. R. (2016). Big data need big theory too. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 374 (2080). doi:10.1098/rsta.2016.0153
Coveney, P. V., Boon, J. P., & Succi, S. (2016). Bridging the gaps at the physics-chemistry-biology interface. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 374 (2080). doi:10.1098/rsta.2016.0335
Groen, D., Bhati, A. P., Suter, J., Hetherington, J., Zasada, S. J., & Coveney, P. V. (2016). FabSim: Facilitating computational research through automation on large-scale and distributed e-infrastructures. COMPUTER PHYSICS COMMUNICATIONS, 207, 375-385. doi:10.1016/j.cpc.2016.05.020
Franco, C. A., Jones, M. L., Bernabeu, M. O., Vion, A. -. C., Barbacena, P., Fan, J., . . . Gerhardt, H. (2016). Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling. ELIFE, 5, ARTN e07727. doi:10.7554/eLife.07727
Coveney, P. V., & Wan, S. (2016). On the calculation of equilibrium thermodynamic properties from molecular dynamics. Physical chemistry chemical physics : PCCP.
Wan, S., Bhati, A. P., Zasada, S. J., Wall, I., Green, D., Bamborough, P., & Coveney, P. V. (2016). Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study. J Chem Theory Comput. doi:10.1021/acs.jctc.6b00794
Bhati, A. P., Wan, S., Wright, D. W., & Coveney, P. V. (2016). Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration. J Chem Theory Comput. doi:10.1021/acs.jctc.6b00979
O'Malley, P. J. J., Babbush, R., Kivlichan, I. D., Romero, J., McClean, J. R., Barends, R., . . . Martinis, J. M. (2016). Scalable Quantum Simulation of Molecular Energies. PHYSICAL REVIEW X, 6 (3), ARTN 031007. doi:10.1103/PhysRevX.6.031007
Suter, J. L., Kabalan, L., Khader, M., & Coveney, P. V. (2015). Ab initio molecular dynamics study of the interlayer and micropore structure of aqueous montmorillonite clays. GEOCHIMICA ET COSMOCHIMICA ACTA, 169, 17-29. doi:10.1016/j.gca.2015.07.013
Itani, M. A., Schiller, U. D., Schmieschek, S., Hetherington, J., Bernabeu, M. O., Chandrashekar, H., . . . Groen, D. (2015). An automated multiscale ensemble simulation approach for vascular blood flow. JOURNAL OF COMPUTATIONAL SCIENCE, 9, 150-155. doi:10.1016/j.jocs.2015.04.008
Itani, M. A., Schiller, U. D., Schmieschek, S., Hetherington, J., Bernabeu, M. O., Chandrashekar, H., . . . Groen, D. (2015). An automated multiscale ensemble simulation approach for vascular blood flow. CoRR, abs/1504.07795.
Bernabeu, M. O., Lu, Y., Lammer, J., Aiello, L. P., Coveney, P. V., & Sun, J. K. (2015). Characterization of Parafoveal Hemodynamics Associated with Diabetic Retinopathy with Adaptive Optics Scanning Laser Ophthalmoscopy and Computational Fluid Dynamics. 2015 37TH ANNUAL INTERNATIONAL CONFERENCE OF THE IEEE ENGINEERING IN MEDICINE AND BIOLOGY SOCIETY (EMBC), 8070-8073. IEEE.
Suter, J. L., Groen, D., & Coveney, P. V. (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. doi:10.1002/adma.201403361
Suter, J. L., Groen, D., & Coveney, P. V. (2015). Clay-polymer nanocomposites: chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties (adv. Mater. 6/2015). Advanced materials (Deerfield Beach, Fla.), 27 (6), 957-?. doi:10.1002/adma.201570034
Sadiq, S. K., & Coveney, P. V. (2015). Computing the Role of Near Attack Conformations in an Enzyme-Catalyzed Nucleophilic Bimolecular Reaction. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11 (1), 316-324. doi:10.1021/ct5008845
Franco, C. A., Jones, M. L., Bernabeu, M. O., Geudens, I., Mathivet, T., Rosa, A., . . . Gerhardt, H. (2015). Dynamic Endothelial Cell Rearrangements Drive Developmental Vessel Regression. PLOS BIOLOGY, 13 (4), ARTN e1002125. doi:10.1371/journal.pbio.1002125
Suter, J. L., Groen, D., & Coveney, P. V. (2015). Mechanism of Exfoliation and Prediction of Materials Properties of Clay-Polymer Nanocomposites from Multiscale Modeling. NANO LETTERS, 15 (12), 8108-8113. doi:10.1021/acs.nanolett.5b03547
Deuzing, I. P., Charpentier, C., Wright, D. W., Matheron, S., Paton, J., Frentz, D., . . . Beerens, N. (2015). Mutation V111I in HIV-2 reverse transcriptase increases the fitness of the nucleoside analogue-resistant K65R and Q151M viruses. J Virol, 89 (1), 833-843. doi:10.1128/JVI.02259-14
Wan, S., Knapp, B., Wright, D. W., Deane, C. M., & Coveney, P. V. (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), 3346-3356. doi:10.1021/acs.jctc.5b00179
Swadling, J. B., Wright, D. W., Suter, J. L., & Coveney, P. V. (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), 2493-2501. doi:10.1021/la503685t
Tranter, A., Sofia, S., Seeley, J., Kaicher, M., McClean, J., Babbush, R., . . . Love, P. J. (2015). The Bravyi-Kitaev transformation: Properties and applications. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115 (19), 1431-1441. doi:10.1002/qua.24969
Bunney, T. D., Wan, S., Thiyagarajan, N., Sutto, L., Williams, S. V., Ashford, P., . . . Katan, M. (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.
Groen, D., Abou Chacra, D., Nash, R. W., Jaros, J., Bernabeu, M. O., & Coveney, P. V. (2015). Weighted Decomposition in High-Performance Lattice-Boltzmann Simulations: Are Some Lattice Sites More Equal than Others?. SOLVING SOFTWARE CHALLENGES FOR EXASCALE, 8759, 28-38. doi:10.1007/978-3-319-15976-8_2
Davies, G. B., Krüger, T., Coveney, P. V., Harting, J., & Bresme, F. (2014). Assembling ellipsoidal particles at fluid interfaces using switchable dipolar capillary interactions. Adv Mater, 26 (39), 6715-6719. doi:10.1002/adma.201402419