SurfDock is a surface-informed diffusion generative model for reliable and accurate protein–ligand complex prediction

Highly accurate protein structure prediction with AlphaFold

John Jumper, Alexander Pritzel, Tim Green et al. · Nature · 2021 · 45.2K citations · Full text

Life Sciences, Biochemistry, Bioinformatics +11

The Protein Data Bank

Helen M. Berman · Nucleic Acids Research · 2000 · 39.8K citations

Life Sciences, Biochemistry, Bioinformatics +10

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

Natural Sciences, Biophysics, Chemistry +17

Accurate structure prediction of biomolecular interactions with AlphaFold 3

Josh Abramson, Jonas Adler, Jack Dunger et al. · Nature · 2024 · 13.8K citations · Full text

Life Sciences, Bioinformatics, Computational Biology +12

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation · 2015 · 11.1K citations

Natural Sciences, Biochemistry, Biophysics +17