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Papers matching “site energy” 8

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Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site
2025 ChemRxiv preprint 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

0

citations
QligFEP-2: an automated workflow for small molecule free energy calculations in Q
2025 ChemRxiv preprint 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

0

citations
QligFEP-2: an automated workflow for small molecule free energy calculations in Q
2025 ChemRxiv preprint 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

0

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, M. Bieniek, Peter V. Coveney

1

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, M. Bieniek, Peter V. Coveney

0

citations
Long timescale ensemble methods in molecular dynamics: Ligand-protein interactions and allostery in SARS-CoV-2 targets
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Agastya P. Bhati, Art Hoti, Andrew Potterton, Peter V. Coveney

1

citations
Predictions of the poses and affinity of a ligand over the entire surface of a NEET protein: the case of human mitoNEET
2022 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni

1

citations
Quantum Technologies and Edge Devices in Electrical Grids: Opportunities, Challenges, and Future Directions
2026 arXiv (Cornell University) preprint Computer Science Quantum Information and Cryptography Open access

Marjorie Hoegen, René Glebke, M. Sahnawaz Alam, Alessandro David, Juan Navarro Arenas, Nikolaus Wirtz, +8 more

0

citations

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