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List of works by Daniel Cappel

Accurate Binding Free Energy Predictions in Fragment Optimization

scientific article

Direct estimate of the conjugative and hyperconjugative stabilization in diynes, dienes, and related compounds

scientific article published on 01 June 2005

Exploring conformational search protocols for ligand-based virtual screening and 3-D QSAR modeling

scientific article published on 19 November 2014

Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations

scientific article published on 04 February 2020

Molecular dynamics reveal binding mode of glutathionylspermidine by trypanothione synthetase

scientific article

Novel Inverse Binding Mode of Indirubin Derivatives Yields Improved Selectivity for DYRK Kinases

scientific article published on November 2012

Optimization of potent DFG-in inhibitors of platelet derived growth factor receptorβ (PDGF-Rβ) guided by water thermodynamics

scientific article published on 21 July 2014

Probing the dynamic nature of water molecules and their influences on ligand binding in a model binding site

scientific article

Relative Binding Free Energy Calculations Applied to Protein Homology Models

scientific article published on 18 November 2016

Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia.

scientific article

The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Non-Covalent Protein-Carbohydrate Recognition

scientific article published on 21 November 2018

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