Publications by authors named "Jan W Perthold"

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Guidelines for Free-Energy Calculations Involving Charge Changes.
Drazen Petrov, Jan Walther Perthold, Chris Oostenbrink, Bert L de Groot, Vytautas Gapsys

J Chem Theory Comput· January 2024

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ACE2 is the critical in vivo receptor for SARS-CoV-2 in a novel COVID-19 mouse model with TNF- and IFNγ-driven immunopathology.
Riem Gawish, Philipp Starkl, Lisabeth Pimenov, Anastasiya Hladik, Karin Lakovits, Jan W Perthold

Elife· January 2022

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Structure-guided glyco-engineering of ACE2 for improved potency as soluble SARS-CoV-2 decoy receptor.
Tümay Capraz, Nikolaus F Kienzl, Elisabeth Laurent, Jan W Perthold, Esther Föderl-Höbenreich

Elife· December 2021

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Charge-Changing Perturbations and Path Sampling via Classical Molecular Dynamic Simulations of Simple Guest-Host Systems.
Christoph Öhlknecht, Jan Walther Perthold, Bettina Lier, Chris Oostenbrink

J Chem Theory Comput· December 2020

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Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS).
Jan Walther Perthold, Dražen Petrov, Chris Oostenbrink

J Chem Inf Model· November 2020

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GroScore: Accurate Scoring of Protein-Protein Binding Poses Using Explicit-Solvent Free-Energy Calculations.
Jan Walther Perthold, Chris Oostenbrink

J Chem Inf Model· December 2019

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An antibody with Fab-constant domains exchanged for a pair of CH3 domains.
Gordana Wozniak-Knopp, Gerhard Stadlmayr, Jan Walther Perthold, Katharina Stadlbauer, Mathias Gotsmy

PLoS One· July 2018

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Accelerated Enveloping Distribution Sampling: Enabling Sampling of Multiple End States while Preserving Local Energy Minima.
Jan Walther Perthold, Chris Oostenbrink

J Phys Chem B· May 2018

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Simulation of Reversible Protein-Protein Binding and Calculation of Binding Free Energies Using Perturbed Distance Restraints.
Jan Walther Perthold, Chris Oostenbrink

J Chem Theory Comput· November 2017

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Designing Fcabs: well-expressed and stable high affinity antigen-binding Fc fragments.
Gordana Wozniak-Knopp, Gerhard Stadlmayr, Jan Walther Perthold, Katharina Stadlbauer, Maximilian Woisetschläger

Protein Eng Des Sel· September 2017

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