Daniel P. Vercauteren
Orcid: 0000-0002-6164-8551
According to our database1,
Daniel P. Vercauteren
authored at least 19 papers
between 1989 and 2021.
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Bibliography
2021
J. Comput. Aided Mol. Des., 2021
2018
Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methods.
J. Comput. Aided Mol. Des., 2018
2016
Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reaction.
J. Comput. Chem., 2016
2011
Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models.
J. Comput. Aided Mol. Des., 2011
2010
Ion-exchanged binuclear Ca<sub>2</sub>O<sub><i>X</i></sub> clusters, <i>X</i> = 1-4, as active sites of selective oxidation over MOR and FAU zeolites.
J. Comput. Chem., 2010
2008
Can Descriptors of the Electron Density Distribution Help To Distinguish Functional Groups?
J. Chem. Inf. Model., 2008
Collective motions of rigid fragments in protein structures from smoothed electron density distributions.
J. Comput. Chem., 2008
J. Comput. Chem., 2008
Collective motions in protein structures: Applications of elastic network models built from electron density distributions.
Comput. Phys. Commun., 2008
2007
Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methods.
J. Comput. Chem., 2007
2005
Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligands.
J. Comput. Aided Mol. Des., 2005
2004
Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological Ligands.
J. Chem. Inf. Model., 2004
2002
Application of a Kohonen Neural Network to the Analysis of Data Regarding the Alkylation of Toluene with Methanol Catalyzed by ZSM-5Type Zeolites.
Comput. Chem., 2002
2001
A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic Compounds.
J. Chem. Inf. Comput. Sci., 2001
2000
Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type Ligands.
J. Chem. Inf. Comput. Sci., 2000
Proceedings of the Principles of Data Mining and Knowledge Discovery, 2000
1996
Similarity and complementarity of molecular shapes: Applicability of a topological analysis approach.
J. Comput. Aided Mol. Des., 1996
1991
Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics Simulations.
Comput. Chem., 1991
1989
Structural requirements of Na<sup>+</sup>-dependent antidopaminergic agents: Tropapride, Piquindone, Zetidoline, and Metoclopramide Comparison with Na<sup>+</sup>-independent ligands.
J. Comput. Aided Mol. Des., 1989