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cs.DC2024★ 5 cited
Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation
Bartosz Kohnke, Eliane Briand, Carsten Kutzner +1
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or their complexes, are strongly influenced by protonation changes of their typically many titratab…
cs.DC2024★ 15 cited
Constant pH Simulation with FMM Electrostatics in GROMACS. (A) Design and Applications
Eliane Briand, Bartosz Kohnke, Carsten Kutzner +1
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or complexes thereof, are strongly influenced by protonation changes of their typically many titrat…