Skip to main content
Home RM1 Semiempirical Molecular Orbital Model
  1. Home
  2. Research topics

Electrostatic Potential

  • RM1-BCC

permalink

Accurate Conformation-Dependent Molecular Electrostatic Potentials for High-Throughput In Silico Drug Discovery

Authors: J. SANTERI PURANEN, MIKKO J. VAINIO, and MARK S. JOHNSON
Publication year: 2010
Journal / Book title: JOURNAL OF COMPUTATIONAL CHEMISTRY

Excerpt from the article:

Image
rm1 electrostatic potential in silico

Main navigation

  • Recent articles
  • Books
  • RM1 x AM1, PM3, PM5
  • RM1 Software
    • MOPAC2012
    • Gaussian 09
    • MOPAC2009
    • MOPAC - earlier
    • Spartan'10
    • AMPAC
    • AMBER
    • ADF
    • HyperChem
    • PCGAMESS/Firefly
    • pDynamo
    • Phenix eLBOW
    • ConGENER
    • GAMESS-US
    • Gaussian - earlier
    • GROMACS
    • Ghemical
    • CambridgeSoft
    • WebMO
    • Winmostar
    • MATEO
    • SimuPac
  • RM1 Research topics
    • QSPR/QSAR
    • ADME-Tox
    • Barrier height
    • Binding Affinities
    • Calixarene
    • Cavitand
    • CI
    • Charges
    • Chemical Reactions
    • Corrosion Inhibition
    • Dispersion
    • DNA/RNA
    • Docking
    • Drug design
    • Electrochemistry
    • Electron affinity
    • Electrostatic Potential
    • Enthalpies
    • Explosives
    • Geometry
    • Hydrogen bond RM1_BH
    • Inclusion Compounds
    • Ionic Liquids
    • Isotope effect
    • Langmuir
    • Lanthanide Complexes
    • Lanthanides
    • Liquid Crystals
    • Luminescence
    • Metabolomics
    • Natural products
    • NMR
    • Nanotechnology
    • Nonlinear optics
    • Optics
    • Photochemistry
    • pKa
    • Polarized MO
    • Polymers
    • Proteins
    • Proton transfer
    • QM/MM
    • Rare earth metals
    • RM1/AM1
    • RM1-COSMO
    • RM1-SCI
    • Self-assembly
    • Solvation
    • Superdelocalizability
    • Vibrations
  • FAQ
  • Sponsors
  • Contact