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Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents
Francesca Deflorian, Laura Pérez‐Benito, Eelke Bart Lenselink, Miles Congreve, Herman van Vlijmen, Jonathan S. Mason, +2 more
88citations -
Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver2022 Journal of Chemical Theory and Computation article Computer Science Quantum Computing Algorithms and Architecture Open access
Saad Yalouz, Emiel Koridon, Bruno Senjean, Benjamin Lasorne, Francesco Buda, Lucas Visscher
42citations -
Multi-objective design optimization of bioresorbable braided stents2023 Computer Methods and Programs in Biomedicine article Computer Science Advanced Multi-Objective Optimization Algorithms Open access
Dario Carbonaro, Agnese Lucchetti, Alberto Luigi Audenino, Thomas Gries, Ted J. Vaughan, Claudio Chiastra
30citations -
Multiscale interactome analysis coupled with off-target drug predictions reveals drug repurposing candidates for human coronavirus disease2021 Scientific Reports article Computer Science Computational Drug Discovery Methods Open access cited by 1 patent
Michael G. Sugiyama, Haotian Cui, Dar’ya S. Redka, Mehran Karimzadeh, Edurne Rujas, Hassaan Maan, +16 more
27citations -
Enabling educational innovation through complexity leadership? Perspectives from four Dutch universities2022 Tertiary Education and Management article Computer Science Educational Innovations and Challenges Open access
Martine Schophuizen, Aodhán Kelly, Caitlin Utama, Marcus M. Specht, Marco Kalz
21citations -
Accelerating Deep Learning Inference in Constrained Embedded Devices Using Hardware Loops and a Dot Product Unit2020 IEEE Access article Computer Science Parallel Computing and Optimization Techniques Open access cited by 1 patent
Jure Vreča, Karl J. X. Sturm, Ernest Gungl, Farhad Merchant, Paolo Bientinesi, Rainer Leupers, +1 more
17citations -
Rapid formation of uniformly layered materials by coupling reaction–diffusion processes with mechanical responsiveness2022 Proceedings of the National Academy of Sciences article Computer Science Nonlinear Dynamics and Pattern Formation Open access
Christiaan T. van Campenhout, Daniël N. ten Napel, Martin van Hecke, Willem L. Noorduin
16citations -
Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Paolo Carloni
16citations