Gerhard Hummer

16 papers Journal 16
YearRankTypeTitle / Venue / Authors
2025 J jnl
Random functions as data compressors for machine learning of molecular processes.
CoRR
Jayashrita Debnath, Gerhard Hummer
2025 J jnl
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC Cluster.
J. Comput. Chem.
Carsten Kutzner, Vedran Miletic, Karen Palacio Rodríguez, Markus Rampp, Gerhard Hummer, Bert L. de Groot, Helmut Grubmüller
2025 J jnl
asyncmd: A python library to orchestrate complex molecular dynamics simulation campaigns on high performance computing systems.
J. Open Source Softw.
Hendrik Jung, Gerhard Hummer
2023 J jnl
Antibody accessibility determines location of spike surface mutations in SARS-CoV-2 variants.
PLoS Comput. Biol.
Sören von Bülow, Mateusz Sikora, Florian E. C. Blanc, Roberto Covino, Gerhard Hummer
2023 J jnl
Machine-guided path sampling to discover mechanisms of molecular self-organization.
Nat. Comput. Sci.
Hendrik Jung, Roberto Covino, A. Arjun, Christian Leitold, Christoph Dellago, Peter G. Bolhuis, Gerhard Hummer
2021 J jnl
Computational epitope map of SARS-CoV-2 spike protein.
PLoS Comput. Biol.
Mateusz Sikora, Sören von Bülow, Florian E. C. Blanc, Michael Gecht, Roberto Covino, Gerhard Hummer
2017 J jnl
BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images.
Comput. Phys. Commun.
Pilar Cossio, David Rohr, Fabio Baruffa, Markus Rampp, Volker Lindenstruth, Gerhard Hummer
2017 J jnl
Classical Molecular Dynamics with Mobile Protons.
J. Chem. Inf. Model.
Themis Lazaridis, Gerhard Hummer
2017 J jnl
Scaffolding the cup-shaped double membrane in autophagy.
PLoS Comput. Biol.
Amir Houshang Bahrami, Mary G. Lin, Xuefeng Ren, James H. Hurley, Gerhard Hummer
2014 J jnl
Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics.
Entropy
Christoph Dellago, Gerhard Hummer
2013 J jnl
Interface-Resolved Network of Protein-Protein Interactions.
PLoS Comput. Biol.
Margaret E. Johnson, Gerhard Hummer
2013 J jnl
Nobel 2013 Chemistry: Methods for computational chemistry.
Nat.
Walter Thiel, Gerhard Hummer
2012 J jnl
Convergence and error estimation in free energy calculations using the weighted histogram analysis method.
J. Comput. Chem.
Fangqiang Zhu, Gerhard Hummer
2012 J jnl
Membrane-Elasticity Model of Coatless Vesicle Budding Induced by ESCRT Complexes.
PLoS Comput. Biol.
Bartosz Rózycki, Evzen Boura, James H. Hurley, Gerhard Hummer
2009 J jnl
Artificial reaction coordinate "tunneling" in free-energy calculations: The catalytic reaction of RNase H.
J. Comput. Chem.
Edina Rosta, H. Lee Woodcock III, Bernard R. Brooks, Gerhard Hummer
2008 J jnl
Binding-Induced Folding of a Natively Unstructured Transcription Factor.
PLoS Comput. Biol.
Adrian Gustavo Turjanski, J. Silvio Gutkind, Robert B. Best, Gerhard Hummer