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ACS Omega|September 30, 2024
Exploring Druggable Binding Sites on the Class A GPCRs Using the Residue Interaction Network and Site Identification by Ligand Competitive SaturationTugce Inan, Merve Yuce, Alexander D MacKerell, et al.Journal of Chemical Theory and Computation|October 30, 2008
Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanesWangshen Xie, Jingzhi Pu, Alexander D Mackerell, et al.Journal of Cell Communication and Signaling|December 24, 2008
Using Caenorhabditis elegans as a model organism for evaluating extracellular signal-regulated kinase docking domain inhibitorsFengming Chen, Alexander D Mackerell, Yuan Luo, et al.The Journal of Chemical Physics|September 23, 2020
Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended LagrangianChetan Rupakheti, Guillaume Lamoureux, Alexander D MacKerell, et al.ACS Omega|November 8, 2016
Characterization of Mg2+ Distributions around RNA in SolutionJustin A Lemkul, Sirish Kaushik Lakkaraju, Alexander D MacKerellThe Journal of Physical Chemistry. B|October 26, 2007
Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validationJennie L Thomas, Douglas J Tobias, Alexander D MackerellThe Journal of Physical Chemistry. B|May 29, 2015
Conformational Dynamics of Two Natively Unfolded Fragment Peptides: Comparison of the AMBER and CHARMM Force FieldsWei Chen, Chuanyin Shi, Alexander D MacKerell, et al.Journal of Chemical Theory and Computation|February 11, 2022
Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force FieldAnmol Kumar, Poonam Pandey, Payal Chatterjee, et al.The Journal of Physical Chemistry. B|July 21, 2006
Polarizable empirical force field for alkanes based on the classical Drude oscillator modelIgor V Vorobyov, Victor M Anisimov, Alexander D MacKerellJournal of Computational Chemistry|December 19, 2008
Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillatorPedro E M Lopes, Guillaume Lamoureux, Alexander D MackerellPageof 49