Publications by authors named "Daniel Seeliger"

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Evaluating the use of absolute binding free energy in the fragment optimisation process.
Irfan Alibay, Aniket Magarkar, Daniel Seeliger, Philip Charles Biggin

Commun Chem· September 2022

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An adapted consensus protein design strategy for identifying globally optimal biotherapeutics.
Yanyun Liu, Kenny Tsang, Michelle Mays, Gale Hansen, Jeffrey Chiecko, Daniel Seeliger

MAbs· May 2022

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ADMET Predictability at Boehringer Ingelheim: State-of-the-Art, and Do Bigger Datasets or Algorithms Make a Difference?
Stevan Aleksić, Daniel Seeliger, J B Brown

Mol Inform· February 2022

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BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity.
Ferruccio Palazzesi, Markus R Hermann, Marc A Grundl, Alexander Pautsch, Daniel Seeliger

J Chem Inf Model· June 2020

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Hybrid Screening Approach for Very Small Fragments: X-ray and Computational Screening on FKBP51.
Sebastian W Draxler, Margit Bauer, Christian Eickmeier, Simon Nadal, Herbert Nar, Daniel Seeliger

J Med Chem· June 2020

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Large scale relative protein ligand binding affinities using non-equilibrium alchemy.
Vytautas Gapsys, Laura Pérez-Benito, Matteo Aldeghi, Daniel Seeliger, Herman van Vlijmen

Chem Sci· December 2019

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Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models.
Stephanie Maria Linker, Aniket Magarkar, Jürgen Köfinger, Gerhard Hummer, Daniel Seeliger

J Chem Theory Comput· September 2019

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Second M muscarinic receptor binding site contributes to bronchoprotection by tiotropium.
Loes E M Kistemaker, Carolina R S Elzinga, Christofer S Tautermann, Michael P Pieper, Daniel Seeliger

Br J Pharmacol· August 2019

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Enhancing Drug Residence Time by Shielding of Intra-Protein Hydrogen Bonds: A Case Study on CCR2 Antagonists.
Aniket Magarkar, Gisela Schnapp, Anna-Katharina Apel, Daniel Seeliger, Christofer S Tautermann

ACS Med Chem Lett· March 2019

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Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations.
Alexander B Kuhn, Sebastian Kube, Anne R Karow-Zwick, Daniel Seeliger, Patrick Garidel

J Phys Chem B· December 2017

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Prediction and Reduction of the Aggregation of Monoclonal Antibodies.
Rob van der Kant, Anne R Karow-Zwick, Joost Van Durme, Michaela Blech, Rodrigo Gallardo, Daniel Seeliger

J Mol Biol· April 2017

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Structure-guided residence time optimization of a dabigatran reversal agent.
Felix Schiele, Joanne van Ryn, Tobias Litzenburger, Michael Ritter, Daniel Seeliger

MAbs· June 2016

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Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan.
Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, Bert L de Groot

Angew Chem Int Ed Engl· June 2016

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Structural Mechanisms of Voltage Sensing in G Protein-Coupled Receptors.
Owen N Vickery, Jan-Philipp Machtens, Giulia Tamburrino, Daniel Seeliger, Ulrich Zachariae

Structure· June 2016

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Boosting antibody developability through rational sequence optimization.
Daniel Seeliger, Patrick Schulz, Tobias Litzenburger, Julia Spitz, Stefan Hoerer

MAbs· March 2016

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The impact of data integrity on decision making in early lead discovery.
Bernd Beck, Daniel Seeliger, Jan M Kriegl

J Comput Aided Mol Des· September 2015

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pmx: Automated protein structure and topology generation for alchemical perturbations.
Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, Bert L de Groot

J Comput Chem· February 2015

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What can we learn from molecular dynamics simulations for GPCR drug design?
Christofer S Tautermann, Daniel Seeliger, Jan M Kriegl

Comput Struct Biotechnol J· February 2015

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A designed conformational shift to control protein binding specificity.
Servaas Michielssens, Jan Henning Peters, David Ban, Supriya Pratihar, Daniel Seeliger

Angew Chem Int Ed Engl· September 2014

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Development of scoring functions for antibody sequence assessment and optimization.
Daniel Seeliger

PLoS One· August 2014

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Computational method to identify druggable binding sites that target protein-protein interactions.
Hubert Li, Vinod Kasam, Christofer S Tautermann, Daniel Seeliger, Nagarajan Vaidehi

J Chem Inf Model· May 2014

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Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor.
Christofer S Tautermann, Tobias Kiechle, Daniel Seeliger, Sonja Diehl, Eva Wex

J Med Chem· November 2013

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Discovery of novel human aquaporin-1 blockers.
Daniel Seeliger, Cinta Zapater, Dawid Krenc, Rose Haddoub, Sabine Flitsch

ACS Chem Biol· January 2013

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Molecular structure of human GM-CSF in complex with a disease-associated anti-human GM-CSF autoantibody and its potential biological implications.
Michaela Blech, Daniel Seeliger, Barbara Kistler, Margit M T Bauer, Mathias Hafner

Biochem J· October 2012

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New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations.
Vytautas Gapsys, Daniel Seeliger, Bert L de Groot

J Chem Theory Comput· July 2012

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