The Variationally Derived Intermediates Method to Calculate Free Energy Differences von Reinhardt, Martin, Grubmueller, Helmut

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Twist-Bending Elasticity and Energetics of the Plus-End Microtubule Tip Captured by Exascale Atomistic Simulations von Igaev, Maxim, Grubmueller, Helmut

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Determining Free Energy Differences through Variational Morphing von Reinhardt, Martin, Grubmueller, Helmut

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Subnanometer Mechanics of Microtubule Self-(Dis)Assembly von Igaev, Maxim, Grubmueller, Helmut

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A Scaling Relation Between Accessible Phase Space Volume and Escape Rates for Random Walks in High-Dimensional Hierarchical Energy Landscapes - Implications for Protein Dynamics von Volkhardt, Andreas, Grubmueller, Helmut

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Inaccuracies in Circular Dichroism Spectroscopy Based Secondary Structure Estimates von Nagy, Gabor, Grubmueller, Helmut

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A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy von Kohnke, Bartosz, Kutzner, Carsten, Grubmüller, Helmut

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Long-Range Mechanical Coupling in the Microtubule Lattice von Igaev, Maxim, Grubmueller, Helmut

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Determining Free Energy Differences Through Non-Linear Morphing von Reinhardt, Martin, Grubmueller, Helmut

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Estimating the High Dimensional Ruggedness of Protein Free Energy Landscapes from Molecular Dynamics Trajectories von Volkhardt, Andreas, Grubmueller, Helmut

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Permut - Spatially Resolved Hydration Entropies from Atomistic Simulations von Heinz, Leonard P., Grubmueller, Helmut

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Determining Free-Energy Differences Through Variationally Derived Intermediates von Reinhardt, Martin, Grubmüller, Helmut

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Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics von Schultze, Steffen, Grubmüller, Helmut

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Sequential Water and Headgroup Merger: Membrane Poration Paths and Energetics from MD Simulations von Bubnis, Greg, Grubmüller, Helmut

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How SNARE molecules mediate membrane fusion: Recent insights from molecular simulations von Risselada, Herre Jelger, Grubmüller, Helmut

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GROMACS implementation of free energy calculations with non-pairwise Variationally derived Intermediates von Reinhardt, Martin, Grubmüller, Helmut

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A Versatile Lambda-Dynamics Module for GROMACS von Ullmann, R. Thomas, Grubmueller, Helmut

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Computing Spatially Resolved Rotational Hydration-Shell Entropies from MD Simulations using an Orientational K-Nearest-Neighbor Density Estimator von Heinz, Leonard P., Grubmueller, Helmut

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do_x3dna: a tool to analyze structural fluctuations of dsDNA or dsRNA from molecular dynamics simulations von Kumar, Rajendra, Grubmüller, Helmut

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A New Method to Predict the Electronic Circular Dichroism Spectra of Proteins von Nagy, Gabor, Grubmueller, Helmut

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