Concepedia

The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins

Dima Kozakov, Laurie E. Grove, David R. Hall, Tanggis Bohnuud, Scott E. Mottarella, Lingqi Luo, Bing Xia, Dmitri Beglov, Sándor Vajda

Nature Protocols · 2015 · 673 citations · 80 references

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80

The Protein Data Bank

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

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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

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<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

, , +13

Automatic atom type and bond type perception in molecular mechanical calculations

Junmei Wang, Wei Wang, Peter A. Kollman et al. · Journal of Molecular Graphics and Modelling · 2006 · 5.6K citations

, , +13

Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation

Araz Jakalian, D. B. Jack, Christopher I. Bayly · Journal of Computational Chemistry · 2002 · 3.5K citations

, , +15