Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK ^sub a^ corrections
Pickard, Frank C, König, Gerhard, Tofoleanu, Florentina, Lee, Juyong, Simmonett, Andrew C, Shao, Yihan, Ponder, Jay W, Brooks, Bernard R
Published in Journal of computer-aided molecular design (01.11.2016)
Published in Journal of computer-aided molecular design (01.11.2016)
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Journal Article
Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides
Wang, Shuzhe, König, Gerhard, Roth, Hans-Jörg, Fouché, Marianne, Rodde, Stephane, Riniker, Sereina
Published in Journal of medicinal chemistry (09.09.2021)
Published in Journal of medicinal chemistry (09.09.2021)
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Journal Article
An Alternative to Conventional λ‑Intermediate States in Alchemical Free Energy Calculations: λ‑Enveloping Distribution Sampling
König, Gerhard, Glaser, Nina, Schroeder, Benjamin, Kubincová, Alžbeta, Hünenberger, Philippe H, Riniker, Sereina
Published in Journal of chemical information and modeling (23.11.2020)
Published in Journal of chemical information and modeling (23.11.2020)
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Journal Article
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
König, Gerhard, Hudson, Phillip S, Boresch, Stefan, Woodcock, H. Lee
Published in Journal of chemical theory and computation (08.04.2014)
Published in Journal of chemical theory and computation (08.04.2014)
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Journal Article
Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics
Jia, Xiangyu, Wang, Meiting, Shao, Yihan, König, Gerhard, Brooks, Bernard R, Zhang, John Z. H, Mei, Ye
Published in Journal of chemical theory and computation (09.02.2016)
Published in Journal of chemical theory and computation (09.02.2016)
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Journal Article
Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method
König, Gerhard, Mei, Ye, Pickard, Frank C, Simmonett, Andrew C, Miller, Benjamin T, Herbert, John M, Woodcock, H. Lee, Brooks, Bernard R, Shao, Yihan
Published in Journal of chemical theory and computation (12.01.2016)
Published in Journal of chemical theory and computation (12.01.2016)
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Journal Article
On the Structure, Stability, and Cell Uptake of Nanostructured Lipid Carriers for Drug Delivery
Jeitler, Ramona, Glader, Christina, König, Gerhard, Kaplan, Jay, Tetyczka, Carolin, Remmelgas, Johan, Mußbacher, Marion, Fröhlich, Eleonore, Roblegg, Eva
Published in Molecular pharmaceutics (01.07.2024)
Published in Molecular pharmaceutics (01.07.2024)
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Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity
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.
Published in Nature communications (21.12.2022)
Published in Nature communications (21.12.2022)
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Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure
Ries, Benjamin, Normak, Karl, Weiß, R. Gregor, Rieder, Salomé, Barros, Emília P., Champion, Candide, König, Gerhard, Riniker, Sereina
Published in Journal of computer-aided molecular design (01.02.2022)
Published in Journal of computer-aided molecular design (01.02.2022)
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Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA
Zahn, Michael, König, Gerhard, Pham, Huy Viet Cuong, Seroka, Barbara, Lazny, Ryszard, Yang, Guangli, Ouerfelli, Ouathek, Lotowski, Zenon, Rohwerder, Thore
Published in The Journal of biological chemistry (01.01.2022)
Published in The Journal of biological chemistry (01.01.2022)
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Journal Article
Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies
Sodt, Alexander J, Mei, Ye, König, Gerhard, Tao, Peng, Steele, Ryan P, Brooks, Bernard R, Shao, Yihan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.03.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (05.03.2015)
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