Effects of graphene oxide on shearing performance of C–S–H composites: a molecular dynamics study

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

Alexander Stukowski · Modelling and Simulation in Materials Science and Engineering · 2009 · 16.1K citations

Natural Sciences, Chemistry, Visualization +17

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger et al. · Computer Physics Communications · 2021 · 11.5K citations · Full text

Natural Sciences, Materials Science, Physics +16

Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field

Randall T. Cygan, Jian-Jie Liang, Andrey G. Kalinichev · The Journal of Physical Chemistry B · 2004 · 3.1K citations

Natural Sciences, Chemistry, Earth Sciences +17

Structure and energetics of ligand binding to proteins: <i>Escherichia coli</i> dihydrofolate reductase‐trimethoprim, a drug‐receptor system

Pnina Dauber‐Osguthorpe, Victoria A. Roberts, David J. Osguthorpe et al. · Proteins Structure Function and Bioinformatics · 1988 · 2.1K citations

Life Sciences, Biochemistry, Biophysics +16