Daniel Seeliger

发表

Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large‐Scale Mutation Scan

V. Gapsys, Servaas Michielssens, Daniel Seeliger, 2016, Angewandte Chemie.

Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps

Bert L de Groot, Daniel Seeliger, B. L. de Groot, 2007, Proteins.

Geometry-based conformational sampling of proteins.

Daniel Seeliger, 2008 .

Protein Dynamics: From Structure to Function

B. L. de Groot, Daniel Seeliger, M. Kubitzki, 2009 .

What can we learn from molecular dynamics simulations for GPCR drug design?

Christofer S. Tautermann, Jan M. Kriegl, Daniel Seeliger, 2014, Computational and structural biotechnology journal.

Towards computional specificity screening of DNA-binding proteins

B. L. de Groot, H. Grubmüller, Daniel Seeliger, 2011, Nucleic acids research.

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

B. L. de Groot, G. Tresadern, V. Gapsys, 2019, Chemical science.

Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations.

Lars V. Schäfer, Sebastian Kube, P. Garidel, 2017, The journal of physical chemistry. B.

Second M3 muscarinic receptor binding site contributes to bronchoprotection by tiotropium

C. Tautermann, Daniel Seeliger, R. Gosens, 2019, British journal of pharmacology.

Enhancing Drug Residence Time by Shielding of Intra-Protein Hydrogen Bonds: A Case Study on CCR2 Antagonists.

C. Tautermann, A. Magarkar, Daniel Seeliger, 2019, ACS medicinal chemistry letters.

Discovery of novel human aquaporin-1 blockers.

B. L. de Groot, E. Beitz, S. Flitsch, 2013, ACS chemical biology.

Structure-guided residence time optimization of a dabigatran reversal agent

H. Nar, Daniel Seeliger, J. van Ryn, 2015, mAbs.

Evaluating the use of absolute binding free energy in the fragment optimisation process

P. Biggin, A. Magarkar, Daniel Seeliger, 2022, Communications Chemistry.

An adapted consensus protein design strategy for identifying globally optimal biotherapeutics

T. Panavas, Sandeep Kumar, M. S. Marlow, 2022, mAbs.

Prediction and Reduction of the Aggregation of Monoclonal Antibodies

F. Rousseau, A. Gils, P. Schulz, 2017, Journal of molecular biology.

Quantitative Assessment of Protein Interaction with Methyl-Lysine Analogues by Hybrid Computational and Experimental Approaches

D. Schwarzer, H. Grubmüller, W. Fischle, 2011, ACS chemical biology.

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

Bert L. de Groot, Daniel Seeliger, B. L. de Groot, 2010, J. Comput. Aided Mol. Des..

Protein thermostability calculations using alchemical free energy simulations.

Bert L de Groot, Daniel Seeliger, B. L. de Groot, 2010, Biophysical journal.

Geometry-based sampling of conformational transitions in proteins.

Bert L de Groot, Daniel Seeliger, B. L. de Groot, 2007, Structure.

The thermodynamic influence of trapped water molecules on a protein-ligand interaction.

Bert L de Groot, Daniel Seeliger, George M Sheldrick, 2009, Angewandte Chemie.

Conformational Transitions upon Ligand Binding: Holo-Structure Prediction from Apo Conformations

Bert L. de Groot, Daniel Seeliger, B. L. de Groot, 2010, PLoS Comput. Biol..

Development of Scoring Functions for Antibody Sequence Assessment and Optimization

Daniel Seeliger, Daniel Seeliger, 2013, PloS one.

Molecular structure of human GM-CSF in complex with a disease-associated anti-human GM-CSF autoantibody and its potential biological implications.

H. Nar, B. Kistler, M. Hafner, 2012, The Biochemical journal.

A Designed Conformational Shift To Control Protein Binding Specificity**

B. L. de Groot, S. Becker, C. Griesinger, 2014, Angewandte Chemie.

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State-Models.

Stephanie M. Linker, G. Hummer, Jürgen Köfinger, 2019, Journal of chemical theory and computation.

Boosting antibody developability through rational sequence optimization

Daniel Seeliger, Patrick Garidel, Michaela Blech, 2015, mAbs.

Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor.

P. Casarosa, C. Tautermann, F. Gantner, 2013, Journal of medicinal chemistry.

New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations.

Vytautas Gapsys, Bert L de Groot, Daniel Seeliger, 2012, Journal of chemical theory and computation.

pmx: Automated protein structure and topology generation for alchemical perturbations

Bert L. de Groot, Vytautas Gapsys, Servaas Michielssens, 2014, J. Comput. Chem..

Computational Method To Identify Druggable Binding Sites That Target Protein-Protein Interactions

Hubert Li, Christofer S. Tautermann, Daniel Seeliger, 2014, J. Chem. Inf. Model..

Aqueous pore structure and proton dynamics in solvated Nafion membranes

C. Hartnig, E. Spohr, Daniel Seeliger, 2005 .

ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?

Daniel Seeliger, Stevan Aleksić, J. B. Brown, 2021, Molecular informatics.

A hybrid screening approach for very small fragments - X-ray and Computational Screening on FKBP51.

H. Nar, M. Bauer, M. Zeeb, 2020, Journal of medicinal chemistry.

The impact of data integrity on decision making in early lead discovery

Bernd Beck, Jan M. Kriegl, Daniel Seeliger, 2015, Journal of Computer-Aided Molecular Design.

tCONCOORD‐GUI: Visually supported conformational sampling of bioactive molecules

Bert L. de Groot, Daniel Seeliger, B. L. de Groot, 2009, J. Comput. Chem..

BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

Alexander Weber, Ferruccio Palazzesi, Marc A Grundl, 2020, J. Chem. Inf. Model..

Towards computional specificity screening of DNA-binding proteins

B. L. de Groot, H. Grubmüller, Daniel Seeliger, 2011, Nucleic acids research.

Towards Computional Specificity Screening of Dna-binding Proteins

Daniel Seeliger, F. Buelens, M. Goette, 2011 .

Towards Computional Specificity Screening of Dna-binding Proteins

Daniel Seeliger, F. Buelens, M. Goette, 2011 .