2 papers
cs.DC2024
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
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…