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Journal of Computational Chemistry|June 25, 2010
Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator modelXiao Zhu, Alexander D MacKerellMedchemcomm|July 1, 2011
Computational ligand-based rational design: Role of conformational sampling and force fields in model developmentJihyun Shim, Alexander D MackerellJournal of Computational Chemistry|April 23, 2014
All-atom polarizable force field for DNA based on the classical Drude oscillator modelAlexey Savelyev, Alexander D MacKerellThe Journal of Physical Chemistry. B|May 1, 2024
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and ValidationAnmol Kumar, Alexander D MacKerellJournal of Molecular Modeling|May 7, 2008
Automated conformational energy fitting for force-field developmentOlgun Guvench, Alexander D MacKerellMethods in Molecular Biology (Clifton, N.J.)|November 23, 2016
Computer-Aided Drug Design MethodsWenbo Yu, Alexander D MacKerellPhilosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|August 13, 2004
Atomistic view of base flipping in DNANiu Huang, Alexander D MacKerellCurrent Opinion in Structural Biology|February 19, 2008
Molecular dynamics simulations of nucleic acid-protein complexesAlexander D Mackerell, Lennart NilssonJournal of Chemical Information and Modeling|September 8, 2023
Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug MoleculesPoonam Pandey, Alexander D MacKerellBiochimica Et Biophysica Acta. General Subjects|August 6, 2022
Spatial requirements for ITAM signaling in an intracellular natural killer cell model membraneGene Chong, Alexander D MacKerellPageof 49