APP substrate ectodomain defines amyloid‐β peptide length by restraining γ‐secretase processivity and facilitating product release

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren et al. · The Journal of Chemical Physics · 1984 · 31K citations · Full text

Natural Sciences, Chemistry, Physics +17

A simple method for displaying the hydropathic character of a protein

Jack Kyte, Russell F. Doolittle · Journal of Molecular Biology · 1982 · 23.1K citations

Life Sciences, Biochemistry, Molecular Biology +12

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

James Maier, Carmenza Martinez, Koushik Kasavajhala et al. · Journal of Chemical Theory and Computation · 2015 · 11.1K citations

Natural Sciences, Biochemistry, Biophysics +17

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

Pekka Mark, Lennart Nilsson · The Journal of Physical Chemistry A · 2001 · 4.5K citations

Natural Sciences, Chemistry, Physics +15

<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations

Bill R. Miller, T. Dwight McGee, Jason Swails et al. · Journal of Chemical Theory and Computation · 2012 · 4.5K citations

Natural Sciences, Biophysics, Chemistry +17