Fast empirical pKa prediction by Ewald summation

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.3K citations

Numerical Analysis, Engineering, Particle Method +19

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?

Junmei Wang, Piotr Cieplak, Peter A. Kollman · Journal of Computational Chemistry · 2000 · 3.9K citations

Engineering, Molecular Biology, Computational Chemistry +21

WHAT IF: A molecular modeling and drug design program

Gert Vriend · Journal of Molecular Graphics · 1990 · 3.5K citations

Molecular Pharmacology, Drug Design Program, Drug Design +6

Increasing the precision of comparative models with YASARA NOVA—a self‐parameterizing force field

Elmar Krieger, Günther Koraimann, Gert Vriend · Proteins Structure Function and Bioinformatics · 2002 · 1.5K citations · Full text

Calculation of the electric potential in the active site cleft due to α-helix dipoles

Jim Warwicker, H.C. Watson · Journal of Molecular Biology · 1982 · 931 citations

Active Site Cleft, Electric Potential, Physics +5