Gerhard König

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 15

Top Venues

Nature communications

Journal of chemical information and modeling

Journal of chemical theory and computation

Interface focus

University of Portsmouth

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Portsmouth Jun 01 2020

United Kingdom

Research :: School of Biological Sciences

Publications

Johanna Dieplinger, Christina Moser, Gerhard König, Joana T Pinto, Amrit Paudel
Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying. Pharmaceutics 15 (10) (2023)
Luisana Avilan, Bruce R Lichtenstein, Gerhard König, Michael Zahn, Mark D Allen, Liliana Oliveira, Matilda Clark, Victoria Bemmer, Rosie Graham, Harry P Austin, Graham Dominick, Christopher W Johnson, Gregg T Beckham, John E McGeehan, Andrew R Pickford
Concentration-Dependent Inhibition of Mesophilic PETases on Poly(ethylene terephthalate) Can Be Eliminated by Enzyme Engineering. ChemSusChem (2023)
Erika Erickson, Japheth E Gado, Luisana Avilán, Felicia Bratti, Richard K Brizendine, Paul A Cox, Raj Gill, Rosie Graham, Dong-Jin Kim, Gerhard König, William E Michener, Saroj Poudel, Kelsey J Ramirez, Thomas J Shakespeare, Michael Zahn, Eric S Boyd, Christina M Payne, Jennifer L DuBois, Andrew R Pickford, Gregg T Beckham, John E McGeehan
Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity. Nature communications 13 (1) (2022)
Benjamin Ries, Karl Normak, R Gregor Weiß, Salomé R Rieder, Emilia P Barros, Candide Champion, Gerhard König, Sereina Riniker
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. Journal of computer-aided molecular design 36 (2) (2022)
Erika Erickson, Japheth E Gado, Luisana Avilán, Felicia Bratti, Richard K Brizendine, Paul A Cox, Raj Gill, Rosie Graham, Dong-Jin Kim, Gerhard König, William E Michener, Saroj Poudel, Kelsey J Ramirez, Thomas J Shakespeare, Michael Zahn, Eric S Boyd, Christina M Payne, Jennifer L DuBois, Andrew R Pickford, Gregg T Beckham, John E McGeehan
Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity. Nature communications 13 (1) (2022)
Erika Erickson, Japheth E Gado, Luisana Avilán, Felicia Bratti, Richard K Brizendine, Paul A Cox, Raj Gill, Rosie Graham, Dong-Jin Kim, Gerhard König, William E Michener, Saroj Poudel, Kelsey J Ramirez, Thomas J Shakespeare, Michael Zahn, Eric S Boyd, Christina M Payne, Jennifer L DuBois, Andrew R Pickford, Gregg T Beckham, John E McGeehan
Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity. Nature communications 13 (1) (2022)
Erika Erickson, Japheth E Gado, Luisana Avilán, Felicia Bratti, Richard K Brizendine, Paul A Cox, Raj Gill, Rosie Graham, Dong-Jin Kim, Gerhard König, William E Michener, Saroj Poudel, Kelsey J Ramirez, Thomas J Shakespeare, Michael Zahn, Eric S Boyd, Christina M Payne, Jennifer L DuBois, Andrew R Pickford, Gregg T Beckham, John E McGeehan
Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity. Nature communications 13 (1) (2022)
Shuzhe Wang, Gerhard König, Hans-Jörg Roth, Marianne Fouché, Stephane Rodde, Sereina Riniker
Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides. Journal of medicinal chemistry 64 (17) (2021)
Gerhard König, Benjamin Ries, Philippe H Hünenberger, Sereina Riniker
Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of chemical theory and computation 17 (9) (2021)
Benjamin Ries, Stephanie M Linker, David F Hahn, Gerhard König, Sereina Riniker
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. Journal of chemical information and modeling 61 (2) (2021)
Gerhard König, Sereina Riniker
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces. Interface focus 10 (6) (2020)
David F Hahn, Gerhard König, Philippe H Hünenberger
Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and Biasing. Journal of chemical theory and computation 16 (3) (2020)
Gerhard König, Nina Glaser, Benjamin Schroeder, Alžbeta Kubincová, Philippe H Hünenberger, Sereina Riniker
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. Journal of chemical information and modeling 60 (11) (2020)
Gerhard König, Frank C Pickard, Jing Huang, Walter Thiel, Alexander D MacKerell, Bernard R Brooks, Darrin M York
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules (Basel, Switzerland) 23 (10) (2018)
Gerhard König, Manfred T Reetz, Walter Thiel
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The journal of physical chemistry. B 122 (27) (2018)

Gerhard König.css-eqlu8i{font-size:small;padding-left:4px;}

Publication Activity (10 Years)

Top Topics

Top Venues

Gerhard König