Multiresolution analysis of molecular electrostatic potentials for proteins

Leherte, Laurence (Researcher)

Project: Research

9 Poster
7 Article
3 Chapter
1 Conference contribution
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- 1 Other contribution

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2017
Reduced Point Charge Models of Proteins - Effect of Protein-Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems
Leherte, L. & Vercauteren, D., 26 Oct 2017, In: Journal of physical chemistry B. 121, 42, p. 9771-9784 14 p.
Research output: Contribution to journal › Article › peer-review
2016
Reduced point charge models of proteins: Assessment based on molecular dynamics simulations
Leherte, L., 2016, In: Molecular Simulation. 42, 4, p. 289-304 16 p.
Research output: Contribution to journal › Article › peer-review

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2014
Comparison of Reduced Point Charge Models of Proteins: Molecular Dynamics Simulations of Ubiquitin
Leherte, L. & Vercauteren, D. P., 2014, In: SCIENCE CHINA Chemistry. 57, 10, p. 1340-1354 15 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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160 Downloads (Pure)
Evaluation of Reduced Point Charge Models of Proteins through Molecular Dynamics Simulations: Application to the Vps27 UIM-1 – Ubiquitin Complex
Leherte, L. & Vercauteren, D., 2014, In: Journal of Molecular Graphics and Modelling. 47, p. 44-61 17 p.
Research output: Contribution to journal › Article › peer-review

Open Access
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134 Downloads (Pure)
2011
Charge Density Distributions Derived from Smoothed Electrostatic Potential Functions: Design of Protein Reduced Point Charge Models
Leherte, L. & Vercauteren, D., 1 Oct 2011, In: Journal of computer-aided molecular design. 25, 10, p. 913-930 18 p.
Research output: Contribution to journal › Article › peer-review
Implementation of a Protein Reduced Point Charge Model Toward Molecular Dynamics Applications
Leherte, L. & Vercauteren, D., 17 Nov 2011, In: Journal of physical chemistry A. 115, 45, p. 12531-12543 13 p.
Research output: Contribution to journal › Article › peer-review
2009
Coarse Point Charge Models for Proteins from Smoothed Molecular Electrostatic Potentials
Leherte, L. & Vercauteren, D., 1 Dec 2009, In: Journal of Chemical Theory and Computation. 5, 12, p. 3279-3298 20 p.
Research output: Contribution to journal › Article › peer-review