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Biophysical Journal|August 21, 2014
Induction of peptide bond dipoles drives cooperative helix formation in the (AAQAA)3 peptideJing Huang, Alexander D MacKerellJournal of Computational Chemistry|July 9, 2013
CHARMM36 all-atom additive protein force field: validation based on comparison to NMR dataJing Huang, Alexander D MacKerellMethods in Molecular Biology (Clifton, N.J.)|May 1, 2008
Comparison of protein force fields for molecular dynamics simulationsOlgun Guvench, Alexander D MacKerellThe Journal of Physical Chemistry. B|May 31, 2014
Balancing the interactions of ions, water, and DNA in the Drude polarizable force fieldAlexey Savelyev, Alexander D MacKerellJournal of Computational Chemistry|August 10, 2005
CH/pi interactions involving aromatic amino acids: refinement of the CHARMM tryptophan force fieldAlba T Macias, Alexander D MackerellMethods in Molecular Biology (Clifton, N.J.)|August 10, 2019
Force Fields for Small MoleculesFang-Yu Lin, Alexander D MacKerellThe Journal of Physical Chemistry. B|June 29, 2017
Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding?Fang-Yu Lin, Alexander D MacKerellThe Journal of Chemical Physics|August 10, 2013
Rapid estimation of hydration thermodynamics of macromolecular regionsE Prabhu Raman, Alexander D MacKerellJournal of the American Chemical Society|March 30, 2011
Impact of arsenic/phosphorus substitution on the intrinsic conformational properties of the phosphodiester backbone of DNA investigated using ab initio quantum mechanical calculationsElizabeth J Denning, Alexander D MackerellJournal of Molecular Modeling|August 26, 2009
Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethersChristopher M Baker, Alexander D MackerellPageof 49