A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

Arieh Warshel, Michael Levitt · Journal of Molecular Biology · 1976 · 4.5K citations

Natural Sciences, Biochemistry, Chemistry +17

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

Martin J. Field, Paul A. Bash, Martin Karplus · Journal of Computational Chemistry · 1990 · 2.5K citations

Natural Sciences, Chemistry, Physics +15

Dynamical fluctuating charge force fields: Application to liquid water

The Journal of Chemical Physics · 1994 · 1.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

A combined <i>ab initio</i> quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH₃Cl + Cl⁻ exchange reaction and gas phase protonation of polyethers

U. Chandra Singh, Peter A. Kollman · Journal of Computational Chemistry · 1986 · 1.1K citations

Natural Sciences, Chemistry, Physics +17