Molecular dynamics studies of solvated polypeptides: Why the cut-off scheme does not work

Die Berechnung optischer und elektrostatischer Gitterpotentiale

1921 • 5,649 citations

Dynamics of folded proteins

1977 • 1,929 citations

Algorithms for macromolecular dynamics and constraint dynamics

1977 • 1,704 citations

Defining Solution Conformations of Small Linear Peptides

1991 • 528 citations

Relative helix-forming tendencies of nonpolar amino acids

1990 • 455 citations

X-ray diffraction study of liquid water in the temperature range 4–200°C

1967 • 375 citations

Structural and energetic effects of truncating long ranged interactions in ionic and polar fluids

1985 • 295 citations

Consistent calculation of the static and frequency-dependent dielectric constant in computer simulations

1984 • 260 citations

Cutoff size does strongly influence molecular dynamics results on solvated polypeptides

1992 • 225 citations

Molecular dynamics simulations of the unfolding of an .alpha.-helical analog of ribonuclease A S-peptide in water

1991 • 217 citations

Unfolded proteins, compact states and molten globules

1992 • 199 citations

Taming the Ewald sum in the computer simulation of charged systems

1987 • 167 citations

Thermodynamics and mechanism of .alpha. helix initiation in alanine and valine peptides

1991 • 154 citations

Computer simulation of ionic systems: The distorting effects of the boundary conditions

1979 • 150 citations

On the calculation of the dielectric constant using the Ewald-Kornfeld tensor

1983 • 144 citations

On the calculation of the frequency-dependent dielectric constant in computer simulations

1983 • 142 citations

Peptides in ionic solutions: A comparison of the Ewald and switching function techniques

1991 • 142 citations

Unfolding of an α‐helix in water

1991 • 134 citations

Nanosecond timescale folding dynamics of a pentapeptide in water

1991 • 95 citations

Molecular dynamics simulations of water with Ewald summation for the long range electrostatic interactions

1991 • 91 citations

The influence of long-range force truncation on the thermodynamics of aqueous ionic solutions

1987 • 73 citations

Theoretical evidence for destabilization of an .alpha.-helix by water insertion: molecular dynamics of hydrated decaalanine

1990 • 44 citations

Theoretical evidence for water insertion in .alpha.-helix bending: molecular dynamics of Gly30 and Ala30 in vacuo and in solution

1991 • 42 citations

Invariant expansion coefficients of the molecular pair correlation function of ZX₄‐systems

1981 • 32 citations

Parallel molecular dynamics of biomolecules

1992 • 25 citations

Secondary structure formation and stability

1992 • 25 citations

A molecular dynamics simulation of the C-terminal fragment of the L7/L12 ribosomal protein in solution

1991 • 20 citations

Molecular dynamics studies of proteins and nucleic acids

1991 • 7 citations

The Continuum Analogue of Multipolar Lattice Sums

1982 • 6 citations