Gerhard König - Publications, H-index & Citations

Gerhard König

centre for enzyme innovation

41H指数

178论文数

5.9K被引数

收录论文 42

发表时间

Evaluating molecular docking for binding affinity predictions: a systematic analysis of key parameters and the utility of AlphaFold2 structures for the Schrödinger dataset 评估分子对接在结合亲和力预测中的应用：对关键参数的系统分析以及AlphaFold2结构在Schrödinger数据集中的效用

Journal of Computer-Aided Molecular Design

IF3.1

2026-08-29

OAAI

Konstantinos Tornesakis; Jonathan W. Essex; Paul A. Cox; Gerhard König

Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies 通过机械嵌入评估机器学习/分子力学的最终状态校正，以计算相对的蛋白质-配体结合自由能

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-01-03

OAAI

Karwounopoulos, Johannes; Bieniek, Mateusz; Wu, Zhiyi; Baskerville, Adam L.; Konig, Gerhard; Cossins, Benjamin P.; Wood, Geoffrey P. F.

Understanding the Catalytic Efficiency of Two Polyester Degrading Enzymes: An Experimental and Theoretical Investigation

ACS OMEGA

IF4.3

2024-10-23

OAAI

Clark, Matilda; Tornesakis, Konstantinos; Konig, Gerhard; Zahn, Michael; Lichtenstein, Bruce R.; Pickford, Andrew R.; Cox, Paul A.

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

PHARMACEUTICS

IF5.5

2023-10-21

OAAI

Dieplinger, Johanna; Moser, Christina; Koenig, Gerhard; Pinto, Joana T.; Paudel, Amrit

Concentration-Dependent Inhibition of Mesophilic PETases on Poly(ethylene terephthalate) Can Be Eliminated by Enzyme Engineering

CHEMSUSCHEM

IF6.6

2023-03-23

OAAI

Avilan, Luisana; Lichtenstein, Bruce R.; Koenig, Gerhard; Zahn, Michael; Allen, Mark D.; Oliveira, Liliana; Clark, Matilda; Bemmer, Victoria; Graham, Rosie; Austin, Harry P.; Dominick, Graham; Johnson, Christopher W.; Beckham, Gregg T.; McGeehan, John E.; Pickford, Andrew R.

Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity 从自然多样性中采购耐热聚 (对苯二甲酸乙二醇酯) 水解酶支架

NATURE COMMUNICATIONS

IF15.7

2022-12-21

OAAI

Erickson, Erika; Gado, Japheth E.; Avilan, Luisana; Bratti, Felicia; Brizendine, Richard K.; Cox, Paul A.; Gill, Raj; Graham, Rosie; Kim, Dong-Jin; Koenig, 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.

Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation

CHEM CATALYSIS

IF11.6

2022-08-01

OAAI

Bleem, Alissa; Kuatsjah, Eugene; Presley, Gerald N.; Hinchen, Daniel J.; Zahn, Michael; Garcia, David C.; Michener, William E.; Konig, Gerhard; Tornesakis, Konstantinos; Allemann, Marco N.; Giannone, Richard J.; McGeehan, John E.; Beckham, Gregg T.; Michener, Joshua K.

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2022-01-03

OAAI

Ries, Benjamin; Normak, Karl; Weiss, R. Gregor; Rieder, Salome; Barros, Emilia P.; Champion, Candide; Konig, Gerhard; Riniker, Sereina

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

JOURNAL OF BIOLOGICAL CHEMISTRY

IF3.9

2022-01-01

OAAI

Zahn, Michael; Konig, Gerhard; Huy Viet Cuong Pham; Seroka, Barbara; Lazny, Ryszard; Yang, Guangli; Ouerfelli, Ouathek; Lotowski, Zenon; Rohwerder, Thore

Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance 合理的优先策略允许设计克服抗生素耐药性的大环内酯类衍生物

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2021-11-08

OAAI

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

Comparative Performance of PETase as a Function of Reaction Conditions, Substrate Properties, and Product Accumulation

CHEMSUSCHEM

IF6.6

2021-11-05

OAAI

Erickson, Erika; Shakespeare, Thomas J.; Bratti, Felicia; Buss, Bonnie L.; Graham, Rosie; Hawkins, McKenzie A.; Koenig, Gerhard; Michener, William E.; Miscall, Joel; Ramirez, Kelsey J.; Rorrer, Nicholas A.; Zahn, Michael; Pickford, Andrew R.; McGeehan, John E.; Beckham, Gregg T.

Efficient Alchemical Intermediate States in Free Energy Calculations Using.-Enveloping Distribution Sampling

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-09-03

PREAI

Koenig, Gerhard; Ries, Benjamin; Huenenberger, Philippe H.; Riniker, Sereina

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

IF6.8

2021-08-18

OAAI

Wang, Shuzhe; Konig, Gerhard; Roth, Hans-Jorg; Fouche, Marianne; Rodde, Stephane; Riniker, Sereina

Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations Ensembler: 用于快速原型设计和教学分子模拟的简单软件包

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-01-29

OAAI

Ries, Benjamin; Linker, Stephanie M.; Hahn, David F.; Konig, Gerhard; Riniker, Sereina

On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces

INTERFACE FOCUS

IF4

2020-10-16

OAAI

Koenig, Gerhard; Riniker, Sereina

An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-08-14

OAAI

Konig, Gerhard; Glaser, Nina; Schroeder, Benjamin; Kubincova, Alzbeta; Hunenberger, Philippe H.; Riniker, Sereina

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

IF5.5

2020-01-29

PREAI

Hahn, David F.; Konig, Gerhard; Hunenberger, Philippe H.

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes 基于简单溶质的水合自由能的有和没有Drude振荡器模型的QM/MM模拟的比较

MOLECULES

IF4.6

2018-10-19

OAAI

Koenig, Gerhard; Pickard, Frank C.; Huang, Jing; Thiel, Walter; MacKerell, Alexander D., Jr.; Brooks, Bernard R.; York, Darrin M.

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2017-01-24

OAAI

Huang, Jing; Mei, Ye; Koenig, Gerhard; Simmonett, Andrew C.; Pickard, Frank C.; Wu, Qin; Wang, Lee-Ping; MacKerell, Alexander D., Jr.; Brooks, Bernard R.; Shao, Yihan

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

BIOORGANIC & MEDICINAL CHEMISTRY

IF3

2016-10-01

OAAI

Pickard, Frank C.; Koenig, Gerhard; Simmonett, Andrew C.; Shao, Yihan; Brooks, Bernard R.

研究方向