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List of works by Kenno Vanommeslaeghe

A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular Dimers

scientific article published on 21 February 2014

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

scientific article published in August 2003

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

scientific article published in May 2009

Additive CHARMM force field for naturally occurring modified ribonucleotides

scientific article published on 3 February 2016

Amphipathic α-helix mimetics based on a 1,2-diphenylacetylene scaffold.

scientific article published on 13 June 2013

Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing.

scientific article

Automation of the CHARMM General Force Field (CGenFF) II: assignment of bonded parameters and partial atomic charges.

scientific article published on 28 November 2012

CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate-protein modeling.

scientific article

CHARMM additive and polarizable force fields for biophysics and computer-aided drug design

scientific article

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields

scientific article

CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues.

scientific article published on 24 August 2014

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

article

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

scientific article published on 13 December 2011

Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations.

scientific article

In silico identification of PAP-1 binding sites in the Kv1.2 potassium channel.

scientific article published on 16 March 2015

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

scientific article published on 01 September 2006

Lipid-linked oligosaccharides in membranes sample conformations that facilitate binding to oligosaccharyltransferase

scientific article published on October 2014

Molecular mechanics

scientific article published on January 2014

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

scientific article published on 18 June 2016

Perturbation of long-range water dynamics as the mechanism for the antifreeze activity of antifreeze glycoprotein.

scientific article

Quantifying the Binding Interaction between the Hypoxia-Inducible Transcription Factor and the von Hippel-Lindau Suppressor.

scientific article

Rationally designed BCL6 inhibitors target activated B cell diffuse large B cell lymphoma

scientific article published on 2 August 2016

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

scientific article

Robustness in the fitting of molecular mechanics parameters.

scientific article published on 31 March 2015

Site-Specific Fragment Identification Guided by Single-Step Free Energy Perturbation Calculations

scientific article published on 26 March 2012

The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with Bak

scientific article

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

scientific article

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

scientific article published in June 2005

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