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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 -
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
3citations -
Multimap Targeted Free Energy Estimation: A Mechanical Embedding QM/MM Scheme For Protein-Ligand Affinities2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Jacques Gay, Andrea Rizzi, Shina Caroline Lynn Kamerlin, Davide Mandelli, Paolo Carloni
0citations -
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by Free Energy simulations2021 Zenodo (CERN European Organization for Nuclear Research) article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Willem Jespers, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Åqvist, Hugo Gutiérrez‐de‐Terán
0citations -
Deciphering conformational selectivity in the A 2A adenosine G protein-coupled receptor by Free Energy simulations2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, +1 more
1citations -
Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations2021 PLoS Computational Biology article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, +1 more
9citations -
An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
1citations -
Fine tuning of long-range interactions to describe the binding of adamantane and diamantane derivatives to a Cucurbit[7]uril-based synthetic receptor: Insights from metadynamics simulations2025 The Journal of Chemical Physics article Chemistry Supramolecular Chemistry and Complexes Open access
Amal Vijay, Giacomo Salvadori, Frank Biedermann, Giulia Rossetti, Paolo Carloni, Davide Mandelli
0citations -
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design2023 Physical Chemistry Chemical Physics article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
16citations -
Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides2022 ACS Applied Materials & Interfaces article Materials Science Polymer Surface Interaction Studies
Jonas Dittrich, Christin Brethauer, L.A. GONCHARENKO, Jens Bührmann, Viktoria Valeska Zeisler-Diehl, Shyam Pariyar, +5 more
20citations -
Rational design yields molecular insights on leaf binding of the anchor peptide Macaque Histatin2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Materials Science Polymer Surface Interaction Studies Open access
Jonas Dittrich, Christin Brethauer, L.A. GONCHARENKO, Jens Bührmann, Viktoria Valeska Zeisler-Diehl, Shyam Pariyar, +5 more
2citations -
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding2025 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access
Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, +2 more
25citations -
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
8citations