Kurtzman T - Search Results

1

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. Among authors: kurtzman t. 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.

2

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. Among authors: kurtzman t. 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.

3

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: kurtzman t. 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.

4

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: kurtzman t. 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.

5

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: kurtzman t. 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.

6

New Dopamine D3-Selective Receptor Ligands Containing a 6-Methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol Motif.

Gadhiya S, Cordone P, Pal RK, Gallicchio E, Wickstrom L, Kurtzman T, Ramsey S, Harding WW. Gadhiya S, et al. Among authors: kurtzman t. ACS Med Chem Lett. 2018 Sep 10;9(10):990-995. doi: 10.1021/acsmedchemlett.8b00229. eCollection 2018 Oct 11. ACS Med Chem Lett. 2018. PMID: 30344905 Free PMC article.

7

Simulating Water Exchange to Buried Binding Sites.

Ben-Shalom IY, Lin C, Kurtzman T, Walker RC, Gilson MK. Ben-Shalom IY, et al. Among authors: kurtzman t. J Chem Theory Comput. 2019 Apr 9;15(4):2684-2691. doi: 10.1021/acs.jctc.8b01284. Epub 2019 Mar 13. J Chem Theory Comput. 2019. PMID: 30835999 Free PMC article.

8

A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site.

Nguyen C, Yamazaki T, Kovalenko A, Case DA, Gilson MK, Kurtzman T, Luchko T. Nguyen C, et al. Among authors: kurtzman t. PLoS One. 2019 Jul 10;14(7):e0219473. doi: 10.1371/journal.pone.0219473. eCollection 2019. PLoS One. 2019. PMID: 31291328 Free PMC article.

9

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening.

Chen L, Cruz A, Ramsey S, Dickson CJ, Duca JS, Hornak V, Koes DR, Kurtzman T. Chen L, et al. Among authors: kurtzman t. PLoS One. 2019 Aug 20;14(8):e0220113. doi: 10.1371/journal.pone.0220113. eCollection 2019. PLoS One. 2019. PMID: 31430292 Free PMC article.

10

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: kurtzman t. 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.

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