Marek Freindorf

Optimization of the Lennard-Jones parameters for a combinedab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set

Marek Freindorf, Jiali Gao · Journal of Computational Chemistry · 1996 · 153 citations

Molecular Mechanical, Engineering, Computational Chemistry +18

A comprehensive analysis of hydrogen bond interactions based on local vibrational modes

Marek Freindorf, Elfi Kraka, Dieter Cremer · International Journal of Quantum Chemistry · 2012 · 136 citations

Engineering, Physics, Bond Strength +15

Hybrid ab Initio QM/MM Simulation of <i>N</i>-Methylacetamide in Aqueous Solution

Jiali Gao, Marek Freindorf · The Journal of Physical Chemistry A · 1997 · 104 citations

Chemical Engineering, Molecular Mechanical, Engineering +14

Enhancement of Hydrophobic Interactions and Hydrogen Bond Strength by Cooperativity: Synthesis, Modeling, and Molecular Dynamics Simulations of a Congeneric Series of Thrombin Inhibitors

Laveena Muley, Bernhard Baum, Michael Smolinski et al. · Journal of Medicinal Chemistry · 2010 · 89 citations · Full text

Drug Target, Thrombin Inhibitors, Engineering +17

Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6‐31G*/AMBER potential

Marek Freindorf, Yihan Shao, Thomas R. Furlani et al. · Journal of Computational Chemistry · 2005 · 86 citations