Efficient formulation of polarizable Gaussian multipole electrostatics for biomolecular simulations

Physics & Astronomy

• multipoles 71%
• electrostatics 54%
• formulations 49%
• simulation 27%
• mesh 22%
• field theory (physics) 16%
• atoms 12%
• covalent bonds 9%
• energy conservation 9%
• water 9%
• iteration 7%
• boxes 7%
• torque 7%
• induction 7%
• flexibility 7%
• screening 6%
• dipoles 5%
• molecular dynamics 5%
• boundary conditions 5%
• anisotropy 5%
• polarization 4%
• molecules 4%
• interactions 3%

Chemical Compounds

• Multipole 100%
• Simulation 45%
• Force 21%
• Energy Conservation 11%
• Torque 10%
• Electrostatic Force 9%
• Electronegativity 8%
• Covalent Bond 8%
• Dipole 7%
• Anisotropy 7%
• Flexibility 6%
• Polarization 6%
• Molecular Dynamics 5%
• Application 5%
• Molecule 2%