Lista de obras - Helmut Grubmüller - Dominio Público Uruguay

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

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2007

Anomalous surface diffusion of protons on lipid membranes

artículo científico publicado en 2014

Arginine52 controls the photoisomerization process in photoactive yellow protein

artículo científico publicado en 2008

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

artículo científico publicado en 2019

Cationic and Anionic Impact on the Electronic Structure of Liquid Water

artículo científico publicado en 2017

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

article

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

artículo científico publicado en 2008

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

artículo científico publicado en 2011

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

artículo científico publicado en 2011

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

artículo científico publicado en 2020

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

artículo científico publicado en 2013

Energy barriers and driving forces in tRNA translocation through the ribosome

artículo científico publicado en 2013

Force distribution analysis of mechanochemically reactive dimethylcyclobutene.

artículo científico publicado en 2013

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

artículo científico publicado en 2022

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

artículo científico publicado en 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

artículo científico publicado en 2015

Mechanoenzymatics of titin kinase

artículo científico publicado en 2008

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

artículo científico publicado en 2018

Microtubule instability driven by longitudinal and lateral strain propagation

artículo científico publicado en 2020

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

artículo científico publicado en 2010

Per|Mut: Spatially Resolved Hydration Entropies from Atomistic Simulations

artículo científico publicado en 2021

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

Predicting slow structural transitions in macromolecular systems: Conformational flooding

artículo científico publicado en 1995

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

artículo científico publicado en 2015

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

artículo científico publicado en 2014

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

artículo científico publicado en 2010

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

artículo científico publicado en 2008

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

artículo científico publicado en 2013

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

artículo científico publicado en 2011

Structure and mechanism of the reversible photoswitch of a fluorescent protein

artículo científico publicado en 2005

The 2018 biomembrane curvature and remodeling roadmap

artículo científico publicado en 2018

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

artículo científico publicado en 2016

Thermodynamic control of -1 programmed ribosomal frameshifting

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2010

Lista de obras de Helmut Grubmüller

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

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

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

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

Anatomy and dynamics of a supramolecular membrane protein cluster

Anomalous surface diffusion of protons on lipid membranes

Arginine52 controls the photoisomerization process in photoactive yellow protein

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

Cationic and Anionic Impact on the Electronic Structure of Liquid Water

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

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

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

Computing Spatially Resolved Rotational Hydration Entropies from Atomistic Simulations

Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics

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

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

Energy barriers and driving forces in tRNA translocation through the ribosome

Force distribution analysis of mechanochemically reactive dimethylcyclobutene.

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

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

How accurate is circular dichroism-based model validation?

Hydrophobic mismatch sorts SNARE proteins into distinct membrane domains

Mechanoenzymatics of titin kinase

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

Microtubule instability driven by longitudinal and lateral strain propagation

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

Per|Mut: Spatially Resolved Hydration Entropies from Atomistic Simulations

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

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

Predicting slow structural transitions in macromolecular systems: Conformational flooding

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

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

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

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

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

SESCA: Predicting Circular Dichroism Spectra from Protein Molecular Structures

Sharing Data from Molecular Simulations

Structural basis for cooperativity of CRM1 export complex formation

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

Structure and mechanism of the reversible photoswitch of a fluorescent protein

The 2018 biomembrane curvature and remodeling roadmap

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

Thermodynamic control of -1 programmed ribosomal frameshifting

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

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

Ultrafast Deactivation Channel for Thymine Dimerization

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

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