Wickstrom L - Search Results

1

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

Wickstrom L, Deng N, He P, Mentes A, Nguyen C, Gilson MK, Kurtzman T, Gallicchio E, Levy RM. Wickstrom L, et al. J Mol Recognit. 2016 Jan;29(1):10-21. doi: 10.1002/jmr.2489. Epub 2015 Aug 10. J Mol Recognit. 2016. PMID: 26256816 Free PMC article.

2

A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.

Pal RK, Haider K, Kaur D, Flynn W, Xia J, Levy RM, Taran T, Wickstrom L, Kurtzman T, Gallicchio E. Pal RK, et al. Among authors: wickstrom l. J Comput Aided Mol Des. 2017 Jan;31(1):29-44. doi: 10.1007/s10822-016-9956-6. Epub 2016 Sep 30. J Comput Aided Mol Des. 2017. PMID: 27696239 Free PMC article.

3

Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin.

He P, Sarkar S, Gallicchio E, Kurtzman T, Wickstrom L. He P, et al. Among authors: wickstrom l. J Phys Chem B. 2019 Oct 10;123(40):8378-8386. doi: 10.1021/acs.jpcb.9b07028. Epub 2019 Oct 1. J Phys Chem B. 2019. PMID: 31509409 Free PMC article.

4

Developing end-point methods for absolute binding free energy calculation using the Boltzmann-quasiharmonic model.

Wickstrom L, Gallicchio E, Chen L, Kurtzman T, Deng N. Wickstrom L, et al. Phys Chem Chem Phys. 2022 Mar 9;24(10):6037-6052. doi: 10.1039/d1cp05075c. Phys Chem Chem Phys. 2022. PMID: 35212338 Free PMC article.

5

Distinguishing binders from false positives by free energy calculations: fragment screening against the flap site of HIV protease.

Deng N, Forli S, He P, Perryman A, Wickstrom L, Vijayan RS, Tiefenbrunn T, Stout D, Gallicchio E, Olson AJ, Levy RM. Deng N, et al. Among authors: wickstrom l. J Phys Chem B. 2015 Jan 22;119(3):976-88. doi: 10.1021/jp506376z. Epub 2014 Sep 17. J Phys Chem B. 2015. PMID: 25189630 Free PMC article.

6

Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.

Haider K, Wickstrom L, Ramsey S, Gilson MK, Kurtzman T. Haider K, et al. Among authors: wickstrom l. J Phys Chem B. 2016 Sep 1;120(34):8743-56. doi: 10.1021/acs.jpcb.6b01094. Epub 2016 Jun 2. J Phys Chem B. 2016. PMID: 27169482 Free PMC article.

7

Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.

Pal RK, Haider K, Kaur D, Flynn W, Xia J, Levy RM, Taran T, Wickstrom L, Kurtzman T, Gallicchio E. Pal RK, et al. Among authors: wickstrom l. J Comput Aided Mol Des. 2017 Jan;31(1):45. doi: 10.1007/s10822-016-9987-z. J Comput Aided Mol Des. 2017. PMID: 27815770 No abstract available.

8

Resolving the Ligand-Binding Specificity in c-MYC G-Quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment.

Deng N, Wickstrom L, Cieplak P, Lin C, Yang D. Deng N, et al. Among authors: wickstrom l. J Phys Chem B. 2017 Nov 22;121(46):10484-10497. doi: 10.1021/acs.jpcb.7b09406. Epub 2017 Nov 9. J Phys Chem B. 2017. PMID: 29086571 Free PMC article.

9

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

Deng N, Xia J, Wickstrom L, Lin C, Wang K, He P, Yin Y, Yang D. Deng N, et al. Among authors: wickstrom l. Molecules. 2019 Apr 21;24(8):1574. doi: 10.3390/molecules24081574. Molecules. 2019. PMID: 31010072 Free PMC article.

10

Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites.

Cruz J, Wickstrom L, Yang D, Gallicchio E, Deng N. Cruz J, et al. Among authors: wickstrom l. J Chem Theory Comput. 2020 Apr 14;16(4):2803-2813. doi: 10.1021/acs.jctc.9b01119. Epub 2020 Mar 9. J Chem Theory Comput. 2020. PMID: 32101691 Free PMC article.

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