Daniel P. Vercauteren - researchr alias

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Viewing Publication 1 - 19 from 19

2021

Structure-based identification of inhibitors disrupting the CD2-CD58 interactionsNeha Tripathi, Laurence Leherte, Daniel P. Vercauteren, Adèle D. Laurent. jcamd, 35(3):337-353, 2021. [doi]

2018

Investigating cyclic peptides inhibiting CD2-CD58 interactions through molecular dynamics and molecular docking methodsLaurence Leherte, Axel Petit, Denis Jacquemin, Daniel P. Vercauteren, Adèle D. Laurent. jcamd, 32(11):1295-1313, 2018. [doi]

2016

Parameterization of the ReaxFF reactive force field for a proline-catalyzed aldol reactionPierre O. Hubin, Denis Jacquemin, Laurence Leherte, Daniel P. Vercauteren. jcc, 37(29):2564-2572, 2016. [doi]

2011

Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge modelsLaurence Leherte, Daniel P. Vercauteren. jcamd, 25(10):913-930, 2011. [doi]

2010

Ion-exchanged binuclear Ca::2::O::::::X:::::: clusters, ::::X:::: = 1-4, as active sites of selective oxidation over MOR and FAU zeolitesA. V. Larin, G. M. Zhidomirov, D. N. Trubnikov, Daniel P. Vercauteren. jcc, 31(2):421-430, 2010. [doi]

2008

2007

Quick scheme for evaluation of atomic charges in arbitrary aluminophosphate sieves on the basis of electron densities calculated with DFT methodsA. V. Larin, W. J. Mortier, Daniel P. Vercauteren. jcc, 28(10):1695-1703, 2007. [doi]

2005

Influence of conformation on the representation of small flexible molecules at low resolution: alignment of endothiapepsin ligandsLaurence Leherte, Nathalie Meurice, Daniel P. Vercauteren. jcamd, 19(7):525-549, 2005. [doi]

2004

Use of Electron Density Critical Points as Chemical Function-Based Reduced Representations of Pharmacological LigandsJohn Binamé, Nathalie Meurice, Laurence Leherte, Janice I. Glasgow, Suzanne Fortier, Daniel P. Vercauteren. jcisd, 44(4):1394-1401, 2004. [doi]

2002

Application of a Kohonen Neural Network to the Analysis of Data Regarding the Alkylation of Toluene with Methanol Catalyzed by ZSM-5Type ZeolitesJoachim Petit, Jure Zupan, Laurence Leherte, Daniel P. Vercauteren. CANDC, 26(6):557-572, 2002. [doi]

2001

A New Graph Descriptor for Molecules Containing Cycles. Application as Screening Criterion for Searching Molecular Structures within Large Databases of Organic CompoundsLaurent Dury, Thibaud Latour, Laurence Leherte, Frédéric Barberis, Daniel P. Vercauteren. jcisd, 41(6):1437-1445, 2001. [doi]

2000

Determination of Screening Descriptors for Chemical Reaction DatabasesLaurent Dury, Laurence Leherte, Daniel P. Vercauteren. pkdd 2000: 388-394 [doi]

Critical Point Representations of Electron Density Maps for the Comparison of Benzodiazepine-Type LigandsLaurence Leherte, Nathalie Meurice, Daniel P. Vercauteren. jcisd, 40(3):816-832, 2000. [doi]

1996

Similarity and complementarity of molecular shapes: Applicability of a topological analysis approachLaurence Leherte, Thibaud Latour, Daniel P. Vercauteren. jcamd, 10(1):55-66, 1996.

1991

Study of the Water Behavior into a Ferrierite Zeolite by Molecular Dynamics SimulationsLaurence Leherte, Jean-Marie Andre, Eric G. Derouane, Daniel P. Vercauteren. CANDC, 15(3):273-285, 1991. [doi]

1989

+-independent ligandsSonia Collin, Daniel P. Vercauteren, Didier Vanderveken, Guy Evrard, François Durant. jcamd, 3(1):39-53, 1989. [doi]

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