Alex MacKerell, Ph.D.

Pharmacy University of Maryland School of Medicine, Baltimore, MD, United States 
Computational chemistry, biophysics, nucleic acids, drug design
"Alex MacKerell"
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Bedrov D, Piquemal JP, Borodin O, et al. (2019) Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields. Chemical Reviews
Ustach VD, Lakkaraju SKK, Jo S, et al. (2019) Optimization and Evaluation of the Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization. Journal of Chemical Information and Modeling
Villa F, MacKerell AD, Roux B, et al. (2019) Correction to "Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg". The Journal of Physical Chemistry. A
Yu W, Jo S, Lakkaraju SK, et al. (2018) Exploring protein-protein interactions using the Site-Identification by Ligand Competitive Saturation (SILCS) methodology. Proteins
Brocke S, Degen A, MacKerell AD, et al. (2018) Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning. Journal of Chemical Information and Modeling
Lemkul JA, MacKerell AD. (2018) Polarizable force field for RNA based on the classical drude oscillator. Journal of Computational Chemistry. 39: 2624-2646
Lin FY, MacKerell AD. (2018) Improved Modeling of Halogenated Ligand-Protein Interactions using the Drude Polarizable and CHARMM Additive Empirical Force Fields. Journal of Chemical Information and Modeling
König G, Pickard FC, Huang J, et al. (2018) A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules (Basel, Switzerland). 23
Sun D, Lakkaraju SK, Jo S, et al. (2018) Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water. Journal of Chemical Theory and Computation
Swaroop A, Oyer JA, Will CM, et al. (2018) An activating mutation of the NSD2 histone methyltransferase drives oncogenic reprogramming in acute lymphocytic leukemia. Oncogene
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