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Journal of Computational Chemistry|June 30, 2004
CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic modelSandeep Patel, Alexander D Mackerell, Charles L BrooksJournal of Chemical Theory and Computation|April 28, 2023
Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive SaturationWenbo Yu, David J Weber, Alexander D MacKerellThe Journal of Physical Chemistry. B|December 3, 2015
Induced Dipole-Dipole Interactions Influence the Unfolding Pathways of Wild-Type and Mutant Amyloid β-PeptidesJustin A Lemkul, Jing Huang, Alexander D MacKerellTheoretical Chemistry Accounts|June 26, 2010
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsPedro E M Lopes, Benoit Roux, Alexander D MackerellThe Journal of Physical Chemistry. B|December 17, 2010
Conformational properties of methyl β-maltoside and methyl α- and β-cellobioside disaccharidesElizabeth Hatcher, Elin Säwén, Göran Widmalm, et al.The Journal of Physical Chemistry. B|December 21, 2010
Development of CHARMM polarizable force field for nucleic acid bases based on the classical Drude oscillator modelChristopher M Baker, Victor M Anisimov, Alexander D MacKerellJournal of the American Chemical Society|March 31, 2005
Unexpected relative aqueous solubilities of a phosphotyrosine analogue and two phosphonate derivativesStefan Boresch, Martin Leitgeb, Aleksandra Beselman, et al.Journal of Chemical Information and Modeling|November 16, 2020
Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation SimulationsMahdi Mousaei, Meruyert Kudaibergenova, Alexander D MacKerell, et al.The Journal of Physical Chemistry. B|August 25, 2022
Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O-Linked Glycopeptides and GlycoproteinsAbhishek A Kognole, Asaminew H Aytenfisu, Alexander D MacKerellBiophysical Journal|February 28, 2002
Intrinsic conformational energetics associated with the glycosyl torsion in DNA: a quantum mechanical studyNicolas Foloppe, Brigitte Hartmann, Lennart Nilsson, et al.Pageof 49