MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry

J Comput Aided Mol Des. 1995 Jun;9(3):251-68. doi: 10.1007/BF00124456.


The mathematical formulation, parametrization scheme, and structural results of a new, generally applicable molecular force field are presented. The central features are a scheme for automatic parameter assignments, the consistent united-atom approximation, the absence of atom types other than elements, the replacement of electrostatic terms by geometrical hydrogen-bonding terms, the concomitant lack of a need for partial atomic charge assignment and the strict adherence to a finite-range design. As a consequence of omitting all hydrogen atoms, optimal hydrogen-bond patterns are computed dynamically by appropriate network analyses. For a test set of 1589 structures, selected from the Cambridge Structural Database solely on the grounds of a given element list and criteria for high structure refinement, the agreements are on average 2 pm for bonds, 2 degrees for valence angles and 10 to 20 pm for the root-mean-square deviation of atom positions, depending somewhat on size and flexibility of the structures. More qualitative testing of large-scale structural properties of the force field on proteins and DNA oligomers revealed satisfactory performance.

MeSH terms

  • Computers*
  • DNA / chemistry
  • Drug Design*
  • Electrochemistry
  • Hydrogen Bonding
  • Mathematics
  • Models, Chemical*
  • Molecular Structure
  • Proteins / chemistry
  • Thermodynamics*


  • Proteins
  • DNA