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The Journal of Physical Chemistry. B|June 14, 2013
Molecular details of the activation of the μ opioid receptorJihyun Shim, Andrew Coop, Alexander D MacKerellChemistry (Basel, Switzerland)|January 30, 2023
hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical PropertiesHimanshu Goel, Wenbo Yu, Alexander D MacKerellBioorganic & Medicinal Chemistry|July 2, 2016
Structural effects of modified ribonucleotides and magnesium in transfer RNAsYou Xu, Alexander D MacKerell, Lennart NilssonThe Journal of Physical Chemistry. B|August 22, 2009
CHARMM additive all-atom force field for aldopentofuranoses, methyl-aldopentofuranosides, and fructofuranoseElizabeth Hatcher, Olgun Guvench, Alexander D MackerellJournal of Medicinal Chemistry|November 24, 2005
Conformationally sampled pharmacophore for peptidic delta opioid ligandsDenzil Bernard, Andrew Coop, Alexander D MacKerellJournal of Computational Chemistry|April 1, 2015
Robustness in the fitting of molecular mechanics parametersKenno Vanommeslaeghe, Mingjun Yang, Alexander D MacKerellThe Journal of Physical Chemistry. B|May 14, 2011
Consensus 3D model of μ-opioid receptor ligand efficacy based on a quantitative Conformationally Sampled PharmacophoreJihyun Shim, Andrew Coop, Alexander D MacKerellJournal of Computational Chemistry|May 16, 2025
Non-Covalent Molecular Interaction Rules to Define Internal Dimer Coordinates for Quantum Mechanical Potential Energy ScansSuliman Sharif, Anmol Kumar, Alexander D MacKerellJournal of Chemical Information and Modeling|January 19, 2013
Impact of substrate protonation and tautomerization states on interactions with the active site of arginase IShanthi Nagagarajan, Fengtian Xue, Alexander D MacKerellJournal of Chemical Theory and Computation|November 13, 2024
Revised 4-Point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJXiaojing Teng, Wenbo Yu, Alexander D MacKerellPageof 49