Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations

por König, Gerhard, Moldaschl, Michael, Gansterer, Wilfried N.
Publicado 2012

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

por König, Gerhard, Hudson, Phillip S., Boresch, Stefan, Woodcock, H. Lee
Publicado 2014

Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying

por Dieplinger, Johanna, Moser, Christina, König, Gerhard, Pinto, Joana T., Paudel, Amrit
Publicado 2023

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

por Tao, Peng, Sodt, Alexander J., Shao, Yihan, König, Gerhard, Brooks, Bernard R.
Publicado 2014

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

por Sodt, Alexander J., Mei, Ye, König, Gerhard, Tao, Peng, Steele, Ryan P., Brooks, Bernard R., Shao, Yihan
Publicado 2014

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

por Ries, Benjamin, Normak, Karl, Weiß, R. Gregor, Rieder, Salomé, Barros, Emília P., Champion, Candide, König, Gerhard, Riniker, Sereina
Publicado 2022

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

por König, Gerhard, Pickard, Frank C., Huang, Jing, Thiel, Walter, MacKerell, Alexander D., Brooks, Bernard R., York, Darrin M.
Publicado 2018

Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

por Zahn, Michael, König, Gerhard, Pham, Huy Viet Cuong, Seroka, Barbara, Lazny, Ryszard, Yang, Guangli, Ouerfelli, Ouathek, Lotowski, Zenon, Rohwerder, Thore
Publicado 2021

Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance

por König, Gerhard, Sokkar, Pandian, Pryk, Niclas, Heinrich, Sascha, Möller, David, Cimicata, Giuseppe, Matzov, Donna, Dietze, Pascal, Thiel, Walter, Bashan, Anat, Bandow, Julia Elisabeth, Zuegg, Johannes, Yonath, Ada, Schulz, Frank, Sanchez-Garcia, Elsa
Publicado 2021

Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity

por Erickson, Erika, Gado, Japheth E., Avilán, Luisana, Bratti, Felicia, Brizendine, Richard K., Cox, Paul A., Gill, Raj, Graham, Rosie, Kim, Dong-Jin, König, Gerhard, Michener, William E., Poudel, Saroj, Ramirez, Kelsey J., Shakespeare, Thomas J., Zahn, Michael, Boyd, Eric S., Payne, Christina M., DuBois, Jennifer L., Pickford, Andrew R., Beckham, Gregg T., McGeehan, John E.
Publicado 2022