The Effect of Sterols on Amphotericin B Self-Aggregation in a Lipid Bilayer as Revealed by Free Energy Simulations

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

Natural Sciences, Chemistry, 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 · 21.5K citations

Natural Sciences, Chemistry, Physics +11

Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models

Shuichi Miyamoto, Peter A. Kollman · Journal of Computational Chemistry · 1992 · 7.6K citations

Natural Sciences, Physics, Computational Chemistry +13

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites et al. · The Journal of Physical Chemistry B · 2010 · 4.7K citations

Natural Sciences, Biophysics, Chemistry +17

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

Natural Sciences, Chemistry, Physics +17