Lista de obras - Kenno Vanommeslaeghe - Dominio Público Uruguay

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

artículo científico publicado en 2014

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

artículo científico publicado en 2003

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

artículo científico publicado en 2009

Additive CHARMM force field for naturally occurring modified ribonucleotides

artículo científico publicado en 2016

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

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2010

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 2006

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

artículo científico

Molecular mechanics

artículo científico publicado en 2014

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

artículo científico publicado en 2016

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

artículo científico publicado en 2014

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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

Robustness in the fitting of molecular mechanics parameters.

artículo científico publicado en 2015

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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2005

Lista de obras de Kenno Vanommeslaeghe

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

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

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

Additive CHARMM force field for naturally occurring modified ribonucleotides

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

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

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

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

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

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

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

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

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

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

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

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

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

Molecular mechanics

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

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

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

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

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

Robustness in the fitting of molecular mechanics parameters.

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

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

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

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