Understanding enzymatic degradation of single-walled carbon nanotubes triggered by functionalization using molecular dynamics simulation

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

Berk Hess, Carsten Kutzner, David van der Spoel et al. · Journal of Chemical Theory and Computation · 2008 · 16K citations · Full text

Natural Sciences, Chemistry, High-performance Computing +17

Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides

George A. Kaminski, Richard A. Friesner, Julian Tirado‐Rives et al. · The Journal of Physical Chemistry B · 2001 · 4.1K citations

Natural Sciences, Biochemistry, Biophysics +17

PatchDock and SymmDock: servers for rigid and symmetric docking

Dina Schneidman‐Duhovny, Yoel Inbar, Ruth Nussinov et al. · Nucleic Acids Research · 2005 · 3.1K citations · Full text

Life Sciences, Bioinformatics, Molecular Biology +17

The catalytic pathway of horseradish peroxidase at high resolution

G.I. Berglund, Gunilla Carlsson, Andrew Smith et al. · Nature · 2002 · 958 citations · Full text

Life Sciences, Biochemistry, Chemistry +8

Carbon nanotubes degraded by neutrophil myeloperoxidase induce less pulmonary inflammation

Valerian E. Kagan, Nagarjun V. Konduru, Weihong Feng et al. · Nature Nanotechnology · 2010 · 781 citations · Full text

Life Sciences, Cell Biology, Immunology +12