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Papers matching “free energy calculation” 6

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Multimap targeted free energy estimation
2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

Andrea Rizzi, Paolo Carloni, Michele Parrinello

3

citations
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
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
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
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

6 results