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12 results in Authors: Gerhard Hummer

Biological and Medicinal Chemistry

Working Paper

Efficient Ensemble Refinement by Reweighting

Juergen Koefinger, Lukas S. Stelzl, Klaus Reuter, Cesar Allande, Katrin Reichel, Gerhard Hummer

Version 2 posted 12 March 2019

1,299

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Theoretical and Computational Chemistry

Working Paper

Optimal bond-constraint topology for molecular dynamics simulations of cholesterol

Balázs Fábián, Sebastian Thallmair, Gerhard Hummer

Version 1 posted 18 October 2022

449

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Citations

Theoretical and Computational Chemistry

Working Paper

Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions

Max Linke, Patrick Quoika, Berenger Bramas, Jürgen Köfinger, Gerhard Hummer

Version 1 posted 26 July 2022

275

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Physical Chemistry

Working Paper

Quantifying Protein-Protein Interactions in Molecular Simulations

Alfredo Jost Lopez, Patrick K. Quoika, Max Linke, Gerhard Hummer, Juergen Koefinger

Version 1 posted 23 December 2019

949

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Biological and Medicinal Chemistry

Working Paper

Compaction of RNA Duplexes in the Cell

Alberto Collauto, Sören von Bülow, Dnyaneshwar B. Gophane, Subham Saha, Lukas S. Stelzl, Gerhard Hummer, Snorri Th. Sigurdsson, Thomas F. Prisner

Version 1 posted 27 April 2020

705

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Theoretical and Computational Chemistry

Working Paper

Powerful Statistical Tests for Ordered Data

Jürgen Köfinger, Gerhard Hummer

Version 3 posted 14 July 2021

817

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Citations

Theoretical and Computational Chemistry

Working Paper

Empirical optimization of molecular simulation force fields by Bayesian inference

Jürgen Köfinger, Gerhard Hummer

Version 2 posted 10 August 2021

681

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Theoretical and Computational Chemistry

Working Paper

MDBenchmark: A Toolkit to Optimize the Performance of Molecular Dynamics Simulations

Michael Gecht, Marc Siggel, Max Linke, Gerhard Hummer, Juergen Koefinger

Version 2 posted 28 August 2020

1,235

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Theoretical and Computational Chemistry

Working Paper

Martini 3 Coarse-Grained Force Field for cholesterol

Luís Borges-Araújo, Ana Borges-Araújo, Tugba Ozturk, Daniel P. Ramirez-Echemendia, Balázs Fábián, Timothy S. Carpenter, Sebastian Thallmair, Jonathan Barnoud, Helgi I. Ingólfsson, Gerhard Hummer, D. Peter Tieleman, Siewert J. Marrink, Paulo C. T. Souza, Manuel N. Melo

Version 2 posted 22 September 2023

1,388

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Citations

Theoretical and Computational Chemistry

Working Paper

Encoding prior knowledge in ensemble refinement

Jürgen Köfinger, Gerhard Hummer

Version 3 posted 20 February 2024

342

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12 results in Gerhard Hummer in Authors: Gerhard Hummer

Efficient Ensemble Refinement by Reweighting

Optimal bond-constraint topology for molecular dynamics simulations of cholesterol

Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions

Quantifying Protein-Protein Interactions in Molecular Simulations

Compaction of RNA Duplexes in the Cell

Powerful Statistical Tests for Ordered Data

Empirical optimization of molecular simulation force fields by Bayesian inference

MDBenchmark: A Toolkit to Optimize the Performance of Molecular Dynamics Simulations

Martini 3 Coarse-Grained Force Field for cholesterol

Encoding prior knowledge in ensemble refinement

12 results in Authors: Gerhard Hummer