Accuracy of bound peptide structures determined by exchange transferred nuclear Overhauser data: A simulation study

<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

Natural Sciences, Chemistry, Biomolecular Modeling +13

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.5K citations

Natural Sciences, Biophysics, Chemistry +17

Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

Loup Verlet · Physical Review · 1967 · 9.3K citations · Full text

Natural Sciences, Chemistry, Physics +14

AQUA and PROCHECK-NMR: Programs for checking the quality of protein structures solved by NMR

Roman A. Laskowski, J.AntoonC. Rullmann, MalcolmW. MacArthur et al. · Journal of Biomolecular NMR · 1996 · 5.5K citations

Life Sciences, Biochemistry, Bioinformatics +9

Function minimization by conjugate gradients

R. Fletcher · The Computer Journal · 1964 · 4.9K citations · Full text

Natural Sciences, Mathematics, Algorithms +9