Search filters

List of works by Helmut Grubmüller

A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy

scientific article published on 21 October 2020

ATP–Magnesium Coordination: Protein Structure-Based Force Field Evaluation and Corrections

scientific article published on 22 February 2021

Accurate Three States Model for Amino Acids with Two Chemically Coupled Titrating Sites in Explicit Solvent Atomistic Constant pH Simulations and pKa Calculations

article

Active role of elongation factor G in maintaining the mRNA reading frame during translation

scientific article published on 20 December 2019

Anatomy and dynamics of a supramolecular membrane protein cluster

scientific article published in August 2007

Anomalous surface diffusion of protons on lipid membranes

scientific article published on July 2014

Arginine52 controls the photoisomerization process in photoactive yellow protein

scientific article

Automated cryo-EM structure refinement using correlation-driven molecular dynamics

scientific article published on 04 March 2019

Cationic and Anionic Impact on the Electronic Structure of Liquid Water

scientific article published on 25 July 2017

Charge-Neutral Constant pH Molecular Dynamics Simulations Using a Parsimonious Proton Buffer

article

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

scientific article (publication date: March 2008)

Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detail

scientific article

Computing Spatially Resolved Rotational Hydration Entropies from Atomistic Simulations

scientific article published on 24 December 2019

Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

scientific article published on 25 April 2011

Correction to "Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides"

scientific article published on 05 June 2020

Correction to Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

scientific article published on 12 June 2013

Energy barriers and driving forces in tRNA translocation through the ribosome

scientific article

Force distribution analysis of mechanochemically reactive dimethylcyclobutene.

scientific article

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

scientific article published on 30 March 2022

Heterogeneous and rate-dependent streptavidin-biotin unbinding revealed by high-speed force spectroscopy and atomistic simulations

scientific article published on 19 March 2019

How accurate is circular dichroism-based model validation?

scientific article published on 26 August 2020

Hydrophobic mismatch sorts SNARE proteins into distinct membrane domains

scientific article

Mechanoenzymatics of titin kinase

scientific article

Microtubule assembly governed by tubulin allosteric gain in flexibility and lattice induced fit.

scientific article published on 13 April 2018

Microtubule instability driven by longitudinal and lateral strain propagation

scientific article published on 02 September 2020

Molecular Basis of the Light-driven Switching of the Photochromic Fluorescent Protein Padron

scientific article

Per|Mut: Spatially Resolved Hydration Entropies from Atomistic Simulations

scientific article published on 12 March 2021

Phosphatidylinositol 4,5-bisphosphate clusters act as molecular beacons for vesicle recruitment

scientific article

Photoswitching of the Fluorescent Protein asFP595: Mechanism, Proton Pathways, and Absorption Spectra

scientific article published on 01 January 2007

Predicting slow structural transitions in macromolecular systems: Conformational flooding

scientific article

Probing the Accuracy of Explicit Solvent Constant pH Molecular Dynamics Simulations for Peptides

scientific article published on 01 April 2020

PspF-binding domain PspA1-144 and the PspA·F complex: New insights into the coiled-coil-dependent regulation of AAA+ proteins

scientific article

Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge

scientific article published on 2 January 2014

Quantitative structural analysis of importin-β flexibility: paradigm for solenoid protein structures

scientific article

Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution

scientific article

SESCA: Predicting Circular Dichroism Spectra from Protein Molecular Structures

scientific article published on 28 August 2019

Sharing Data from Molecular Simulations

scientific article published on 11 October 2019

Structural basis for cooperativity of CRM1 export complex formation

scientific article

Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach

scientific article

Structure and mechanism of the reversible photoswitch of a fluorescent protein

scientific article

The 2018 biomembrane curvature and remodeling roadmap

scientific article published on 20 July 2018

The Low Barrier Hydrogen Bond in the Photoactive Yellow Protein: A Vacuum Artifact Absent in the Crystal and Solution

scientific article

Thermodynamic control of -1 programmed ribosomal frameshifting

scientific article published on 10 October 2019

Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics

scientific article published on 27 August 2021

Transient Secondary and Tertiary Structure Formation Kinetics in the Intrinsically Disordered State of α-Synuclein from Atomistic Simulations

scientific article published on 25 July 2018

Ultrafast Deactivation Channel for Thymine Dimerization

scientific article published on 16 August 2007

Ultrafast Deactivation of an Excited Cytosine−Guanine Base Pair in DNA

scientific article published on 08 May 2007

g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation

scientific article

Paulina is supported by:

About Paulina

Help