Computer Simulation of Small Molecule Permeation across a Lipid Bilayer: Dependence on Bilayer Properties and Solute Volume, Size, and Cross-Sectional Area

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 22.7K citations

Engineering, Molecular Thermodynamics, Physics +13

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.1K citations

Numerical Analysis, Cartesian Equations, Engineering +11

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

Engineering, Molecular Biology, Empirical Energy Function +21

The Fluid Mosaic Model of the Structure of Cell Membranes

Sherwin J. Singer, Garth L. Nicolson · Science · 1972 · 9K citations

Constant pressure molecular dynamics simulation: The Langevin piston method

Scott E. Feller, Yuhong Zhang, Richard W. Pastor et al. · The Journal of Chemical Physics · 1995 · 4.5K citations

Engineering, Langevin Piston Method, Molecular Dynamics Simulation +21