default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDHolger Gohlke
Person information
SPARQL queries 
Refine list
refinements active!
zoomed in on ?? of ?? records
view refined list in
export refined list as
2020 – today
- 2024
[j48]Daniel Becker, Prasad V. Bharatam
, Holger Gohlke:
Molecular Mechanisms Underlying Single Nucleotide Polymorphism-Induced Reactivity Decrease in CYP2D6. J. Chem. Inf. Model. 64(15): 6026-6040 (2024)- [i1]Klemens Flöge, Srisruthi Udayakumar, Johanna Sommer, Marie Piraud, Stefan Kesselheim, Vincent Fortuin, Stephan Günnemann, Karel J. van der Weg, Holger Gohlke, Alina Bazarova, Erinc Merdivan:
OneProt: Towards Multi-Modal Protein Foundation Models. CoRR abs/2411.04863 (2024) - 2023
- [j47]Karel J. van der Weg, Holger Gohlke:
TopEnzyme: a framework and database for structural coverage of the functional enzyme space. Bioinform. 39(3) (2023) - [j46]Till El Harrar, Holger Gohlke:
Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions. J. Chem. Inf. Model. 63(1): 281-298 (2023) - [j45]David A. Case, Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti, G. Andrés Cisneros, Vinícius Wilian D. Cruzeiro, Negin Forouzesh, Timothy J. Giese, Andreas W. Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet Cagri Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee, Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matías R. Machado, Hai Minh Nguyen, Kurt A. O'Hearn, Alexey V. Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason M. Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang, Shiji Zhao, Qiang Zhu, Thomas E. Cheatham, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Jr.:
AmberTools. J. Chem. Inf. Model. 63(20): 6183-6191 (2023) - [j44]Fathoni A. Musyaffa, Kirsten Rapp, Holger Gohlke:
LISTER: Semiautomatic Metadata Extraction from Annotated Experiment Documentation in eLabFTW. J. Chem. Inf. Model. 63(20): 6224-6238 (2023) - 2021
- [j43]Daniel Mulnaes, Filip Koenig, Holger Gohlke:
TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction. J. Chem. Inf. Model. 61(2): 548-553 (2021) - [j42]Christina Nutschel, Cristina Coscolín, Benoit David, Daniel Mulnaes, Manuel Ferrer, Karl-Erich Jaeger, Holger Gohlke:
Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones. J. Chem. Inf. Model. 61(5): 2383-2395 (2021) - [j41]Daniel Becker, Prasad V. Bharatam, Holger Gohlke:
F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism. J. Chem. Inf. Model. 61(8): 4023-4030 (2021) - [j40]Sabahuddin Ahmad, Christoph Heinrich Strunk, Stephan Schott-Verdugo, Karl-Erich Jaeger, Filip Kovacic, Holger Gohlke:
Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity. J. Chem. Inf. Model. 61(11): 5626-5643 (2021) - 2020
- [j39]Neha Verma, Peter Dollinger, Filip Kovacic, Karl-Erich Jaeger, Holger Gohlke:
The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A. J. Comput. Chem. 41(6): 500-512 (2020) - [j38]Lucas Wäschenbach, Christoph G. W. Gertzen, Verena Keitel, Holger Gohlke:
Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulations. J. Comput. Chem. 41(9): 874-884 (2020) - [j37]Christina Nutschel, Alexander Fulton, Olav Zimmermann, Ulrich Schwaneberg, Karl-Erich Jaeger, Holger Gohlke:
Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A. J. Chem. Inf. Model. 60(3): 1568-1584 (2020)
2010 – 2019
- 2019
- [j36]Jonas Dittrich, Denis Schmidt, Christopher Pfleger, Holger Gohlke:
Converging a Knowledge-Based Scoring Function: DrugScore2018. J. Chem. Inf. Model. 59(1): 509-521 (2019) - [j35]Stephan Schott-Verdugo, Holger Gohlke:
PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building. J. Chem. Inf. Model. 59(6): 2522-2528 (2019) - 2017
- [j34]Ido Y. Ben-Shalom, Stefania Pfeiffer-Marek, Karl-Heinz Baringhaus, Holger Gohlke:
Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations. J. Chem. Inf. Model. 57(2): 170-189 (2017) - [j33]Christian A. Hanke, Holger Gohlke:
Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site. J. Chem. Inf. Model. 57(11): 2822-2832 (2017) - 2016
- [j32]Nadine Homeyer, Harris Ioannidis, Felix Kolarov, Günter Gauglitz, Christos Zikos, Antonios Kolocouris, Holger Gohlke:
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations. J. Chem. Inf. Model. 56(1): 110-126 (2016) - [j31]Harris Ioannidis, Antonios Drakopoulos, Christina Tzitzoglaki, Nadine Homeyer, Felix Kolarov, Paraskevi Gkeka, Kathrin Freudenberger, Christos Liolios, Günter Gauglitz, Zoe Cournia, Holger Gohlke, Antonios Kolocouris:
Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM. J. Chem. Inf. Model. 56(5): 862-876 (2016) - [j30]Benedikt Frieg, Boris Görg, Nadine Homeyer, Verena Keitel, Dieter Häussinger, Holger Gohlke:
Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies. PLoS Comput. Biol. 12(2) (2016) - [j29]Prakash Chandra Rathi, Alexander Fulton, Karl-Erich Jaeger, Holger Gohlke:
Application of Rigidity Theory to the Thermostabilization of Lipase A from Bacillus subtilis. PLoS Comput. Biol. 12(3) (2016) - 2015
- [j28]Prakash Chandra Rathi, Daniel Mulnaes, Holger Gohlke:
VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability. Bioinform. 31(14): 2394-2396 (2015) - 2014
- [j27]Prakash Chandra Rathi, Hans Wolfgang Höffken, Holger Gohlke:
Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins. J. Chem. Inf. Model. 54(2): 355-361 (2014) - 2013
- [j26]Christopher Pfleger, Sebastian Radestock, Elena Schmidt, Holger Gohlke:
Global and local indices for characterizing biomolecular flexibility and rigidity. J. Comput. Chem. 34(3): 220-233 (2013) - [j25]Nadine Homeyer, Holger Gohlke:
FEW: A workflow tool for free energy calculations of ligand binding. J. Comput. Chem. 34(11): 965-973 (2013) - [j24]Christopher Pfleger, Prakash Chandra Rathi, Doris L. Klein, Sebastian Radestock, Holger Gohlke:
Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function. J. Chem. Inf. Model. 53(4): 1007-1015 (2013) - [j23]Alexander Metz, Julia Schanda, Manuel Grez, Christian Wichmann, Holger Gohlke:
From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein-Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia. J. Chem. Inf. Model. 53(9): 2197-2202 (2013) - [j22]Holger Gohlke, Ulrike Hergert, Tatu Meyer, Daniel Mulnaes, Manfred K. Grieshaber, Sander H. J. Smits, Lutz Schmitt:
Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion. J. Chem. Inf. Model. 53(10): 2493-2498 (2013) - [j21]Dennis M. Krüger, Prakash Chandra Rathi, Christopher Pfleger, Holger Gohlke:
CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function. Nucleic Acids Res. 41(Webserver-Issue): 340-348 (2013) - 2012
- [j20]Hannes Kopitz, Daniel A. Cashman, Stefania Pfeiffer-Marek, Holger Gohlke:
Influence of the solvent representation on vibrational entropy calculations: Generalized born versus distance-dependent dielectric model. J. Comput. Chem. 33(9): 1004-1013 (2012) - [j19]Britta Nisius, Sha Fan, Holger Gohlke:
Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors. J. Cheminformatics 4(S-1): 28 (2012) - [j18]Alexander Metz, Christopher Pfleger, Hannes Kopitz, Stefania Pfeiffer-Marek, Karl-Heinz Baringhaus, Holger Gohlke:
Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein-Protein Interface. J. Chem. Inf. Model. 52(1): 120-133 (2012) - [j17]Sandra Dreisigacker, Dorota Latek, Svenja Bockelmann, Markus Huss, Helmut Wieczorek, Slawomir Filipek, Holger Gohlke, Dirk Menche, Teresa Carlomagno:
Understanding the Inhibitory Effect of Highly Potent and Selective Archazolides Binding to the Vacuolar ATPase. J. Chem. Inf. Model. 52(8): 2265-2272 (2012) - [j16]Britta Nisius, Holger Gohlke:
Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors. J. Chem. Inf. Model. 52(9): 2339-2347 (2012) - [j15]Dennis M. Krüger, Gisela Jessen, Holger Gohlke:
How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein-Protein Interfaces? J. Chem. Inf. Model. 52(11): 2807-2811 (2012) - [j14]Dennis M. Krüger, Aqeel Ahmed, Holger Gohlke:
NMSim Web Server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins. Nucleic Acids Res. 40(Web-Server-Issue): 310-316 (2012) - 2011
- [j13]Simone Fulle, Holger Gohlke:
Constraint counting on RNA and ribosomal structures: linking flexibility and function. J. Cheminformatics 3(S-1): 11 (2011) - [j12]Holger Gohlke, Alexander Metz, Christopher Pfleger, Dennis M. Krüger, Sina Kazemi:
Towards targeting protein-protein interfaces with small molecules. J. Cheminformatics 3(S-1): 21 (2011) - [j11]Dennis M. Krüger, José Ignacio Garzón, P. C. Montes, Holger Gohlke:
Predicting protein-protein interactions with DrugScorePPI: fully-flexible docking, scoring, and in silico alanine-scanning. J. Cheminformatics 3(S-1): 36 (2011) - [j10]Aqeel Ahmed, Friedrich Rippmann, Gerhard Barnickel, Holger Gohlke:
A Normal Mode-Based Geometric Simulation Approach for Exploring Biologically Relevant Conformational Transitions in Proteins. J. Chem. Inf. Model. 51(7): 1604-1622 (2011) - [j9]Ian R. Craig, Christopher Pfleger, Holger Gohlke, Jonathan W. Essex, Katrin Spiegel:
Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins. J. Chem. Inf. Model. 51(10): 2666-2679 (2011) - 2010
- [j8]Dennis M. Krüger, Holger Gohlke:
DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR. J. Cheminformatics 2(S-1): 20 (2010) - [j7]Simone Fulle, Nina Alexandra Christ, Eva Kestner, Holger Gohlke:
HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations. J. Chem. Inf. Model. 50(8): 1489-1501 (2010) - [j6]Dennis M. Krüger, Holger Gohlke:
DrugScorePPI webserver: fast and accurate in silico alanine scanning for scoring protein-protein interactions. Nucleic Acids Res. 38(Web-Server-Issue): 480-486 (2010)
2000 – 2009
- 2009
- [j5]Domingo González-Ruiz, Holger Gohlke:
Steering Protein-Ligand Docking with Quantitative NMR Chemical Shift Perturbations. J. Chem. Inf. Model. 49(10): 2260-2271 (2009) - 2007
- [j4]Patrick Pfeffer, Holger Gohlke:
DrugScoreRNAKnowledge-Based Scoring Function To Predict RNA-Ligand Interactions. J. Chem. Inf. Model. 47(5): 1868-1876 (2007) - [j3]Benjamin Breu, Katrin Silber, Holger Gohlke:
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions. J. Chem. Inf. Model. 47(6): 2383-2400 (2007) - 2005
- [j2]David A. Case, Thomas E. Cheatham III, Tom Darden, Holger Gohlke, Ray Luo, Kenneth M. Merz Jr., Alexey Onufriev, Carlos Simmerling, Bing Wang, Robert J. Woods:
The Amber biomolecular simulation programs. J. Comput. Chem. 26(16): 1668-1688 (2005) - 2004
- [j1]Holger Gohlke, David A. Case:
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf. J. Comput. Chem. 25(2): 238-250 (2004)
Coauthor Index
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
Unpaywalled article links
Add open access links from 
to the list of external document links (if available).
Privacy notice: By enabling the option above, your browser will contact the API of unpaywall.org to load hyperlinks to open access articles. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Unpaywall privacy policy.
Archived links via Wayback Machine
For web page which are no longer available, try to retrieve content from the 
of the Internet Archive (if available).
Privacy notice: By enabling the option above, your browser will contact the API of archive.org to check for archived content of web pages that are no longer available. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Internet Archive privacy policy.
Reference lists
Add a list of references from 
, 
, and 
to record detail pages.
load references from crossref.org and opencitations.net
Privacy notice: By enabling the option above, your browser will contact the APIs of crossref.org, opencitations.net, and semanticscholar.org to load article reference information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the Crossref privacy policy and the OpenCitations privacy policy, as well as the AI2 Privacy Policy covering Semantic Scholar.
Citation data
Add a list of citing articles from and to record detail pages.
load citations from opencitations.net
Privacy notice: By enabling the option above, your browser will contact the API of opencitations.net and semanticscholar.org to load citation information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the OpenCitations privacy policy as well as the AI2 Privacy Policy covering Semantic Scholar.
OpenAlex data
Load additional information about publications from 
.
Privacy notice: By enabling the option above, your browser will contact the API of openalex.org to load additional information. Although we do not have any reason to believe that your call will be tracked, we do not have any control over how the remote server uses your data. So please proceed with care and consider checking the information given by OpenAlex.
last updated on 2025-01-02 18:18 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
