Molecular dynamics simulation and in vitro digestion to examine the impact of theaflavin on the digestibility and structural properties of myosin

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

Computing, Computer Science, High-performance Computing +11

GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

Natural Sciences, Chemistry, Physics +17

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

Jérôme Eberhardt, Diogo Santos‐Martins, Andreas F. Tillack et al. · Journal of Chemical Information and Modeling · 2021 · 6.7K citations · Full text

Pharmacy, Medicinal Chemistry, Computational Chemistry +15

Fluorescence Inner-Filtering Correction for Determining the Humification Index of Dissolved Organic Matter

Tsutomu Ohno · Environmental Science & Technology · 2002 · 1.6K citations

Agriculture, Chemistry, Soil Sciences +13