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Lauren Wickstrom

City University of New York

23

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4585

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Exploring the Free Energy Landscape and Thermodynamics of Protein-Protein Association: HIV-1 Integrase Multimerization Induced by an Allosteric Inhibitor

2020 Biophysical Journal
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Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

2019 PLOS ONE
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Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR Experiments

2019 Molecules
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The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

2019 Journal of Physical Chemistry B
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New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif

2018 ACS Medicinal Chemistry Letters
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Combining Alchemical Transformation with Physical Pathway to Accurately Compute Absolute Binding Free Energy

2018 arXiv: Biomolecules
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Parameterization of an effective potential for protein-ligand binding from host-guest affinity data.

2016 Journal of Molecular Recognition
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Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease

2015 Journal of Physical Chemistry B
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ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB.

2015 Journal of Chemical Theory and Computation
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Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge

2014 Journal of Computer-aided Molecular Design
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Citations (48)