Vanommeslaeghe K - Search Results

1

Ab initio study of the binding of Trichostatin A (TSA) in the active site of histone deacetylase like protein (HDLP).

Vanommeslaeghe K, Van Alsenoy C, De Proft F, Martins JC, Tourwé D, Geerlings P. Vanommeslaeghe K, et al. Org Biomol Chem. 2003 Aug 21;1(16):2951-7. doi: 10.1039/b304707e. Org Biomol Chem. 2003. PMID: 12968347

2

Amide analogues of TSA: synthesis, binding mode analysis and HDAC inhibition.

Van Ommeslaeghe K, Elaut G, Brecx V, Papeleu P, Iterbeke K, Geerlings P, Tourwé D, Rogiers V. Van Ommeslaeghe K, et al. Bioorg Med Chem Lett. 2003 Jun 2;13(11):1861-4. doi: 10.1016/s0960-894x(03)00284-1. Bioorg Med Chem Lett. 2003. PMID: 12749885

3

Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase.

Vanommeslaeghe K, De Proft F, Loverix S, Tourwé D, Geerlings P. Vanommeslaeghe K, et al. Bioorg Med Chem. 2005 Jun 2;13(12):3987-92. doi: 10.1016/j.bmc.2005.04.001. Bioorg Med Chem. 2005. PMID: 15878665

4

DFT-based ranking of zinc-binding groups in histone deacetylase inhibitors.

Vanommeslaeghe K, Loverix S, Geerlings P, Tourwé D. Vanommeslaeghe K, et al. Bioorg Med Chem. 2005 Nov 1;13(21):6070-82. doi: 10.1016/j.bmc.2005.06.009. Bioorg Med Chem. 2005. PMID: 16006131

5

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.

Krishtal A, Vanommeslaeghe K, Olasz A, Veszprémi T, Van Alsenoy C, Geerlings P. Krishtal A, et al. Among authors: vanommeslaeghe k. J Chem Phys. 2009 May 7;130(17):174101. doi: 10.1063/1.3126248. J Chem Phys. 2009. PMID: 19425763

6

Influence of Stacking on the Hydrogen Bond Donating Potential of Nucleic Bases.

Vanommeslaeghe K, Mignon P, Loverix S, Tourwé D, Geerlings P. Vanommeslaeghe K, et al. J Chem Theory Comput. 2006 Sep;2(5):1444-52. doi: 10.1021/ct600150n. J Chem Theory Comput. 2006. PMID: 26626852

7

The use of atomic intrinsic polarizabilities in the evaluation of the dispersion energy.

Olasz A, Vanommeslaeghe K, Krishtal A, Veszprémi T, Van Alsenoy C, Geerlings P. Olasz A, et al. Among authors: vanommeslaeghe k. J Chem Phys. 2007 Dec 14;127(22):224105. doi: 10.1063/1.2805391. J Chem Phys. 2007. PMID: 18081388

8

Evaluating London Dispersion Interactions in DFT: A Nonlocal Anisotropic Buckingham-Hirshfeld Model.

Krishtal A, Geldof D, Vanommeslaeghe K, Alsenoy CV, Geerlings P. Krishtal A, et al. Among authors: vanommeslaeghe k. J Chem Theory Comput. 2012 Jan 10;8(1):125-34. doi: 10.1021/ct200718y. Epub 2011 Dec 13. J Chem Theory Comput. 2012. PMID: 26592875

9

Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.

Soteras Gutiérrez I, Lin FY, Vanommeslaeghe K, Lemkul JA, Armacost KA, Brooks CL 3rd, MacKerell AD Jr. Soteras Gutiérrez I, et al. Among authors: vanommeslaeghe k. Bioorg Med Chem. 2016 Oct 15;24(20):4812-4825. doi: 10.1016/j.bmc.2016.06.034. Epub 2016 Jun 18. Bioorg Med Chem. 2016. PMID: 27353885 Free PMC article.

10

Relaxation of the rigid backbone of an oligoamide-foldamer-based α-helix mimetic: identification of potent Bcl-xL inhibitors.

Yap JL, Cao X, Vanommeslaeghe K, Jung KY, Peddaboina C, Wilder PT, Nan A, MacKerell AD Jr, Smythe WR, Fletcher S. Yap JL, et al. Among authors: vanommeslaeghe k. Org Biomol Chem. 2012 Apr 21;10(15):2928-33. doi: 10.1039/c2ob07125h. Epub 2012 Mar 7. Org Biomol Chem. 2012. PMID: 22395339

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