VeraChem (United States)

A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy–entropy compensation

M.V. Rekharsky, Tadashi Mori, Cheng Yang et al. · Proceedings of the National Academy of Sciences · 2007 · 575 citations · Full text

Avidin-biotin Pair, Supramolecular Assembly, Engineering +14

Fast Assignment of Accurate Partial Atomic Charges:  An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms

Michael K. Gilson, Hillary S. R. Gilson, Michael J. Potter · Journal of Chemical Information and Computer Sciences · 2003 · 103 citations

Engineering, Fast Assignment, Magnetic Resonance +19

Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method

Pooja Arora, Lyudmila V. Slipchenko, Simon P. Webb et al. · The Journal of Physical Chemistry A · 2010 · 75 citations

Modeling Protein−Ligand Binding by Mining Minima

Wei Chen, Michael K. Gilson, Simon P. Webb et al. · Journal of Chemical Theory and Computation · 2010 · 70 citations

Engineering, Empirical Force Field, Molecular Biology +16

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

Federico Zahariev, Peng Xu, Bryce M. Westheimer et al. · Journal of Chemical Theory and Computation · 2023 · 63 citations · Full text

Novel Methods, Engineering, Computer Architecture +16