List of works by Gerhard Hummer

A Eukaryotic Sensor for Membrane Lipid Saturation

scientific article published on 15 June 2016

A Tribute to Attila Szabo

scientific article published on 01 May 2008

A maximum entropy approach to the study of residue-specific backbone angle distributions in α-synuclein, an intrinsically disordered protein

scientific article

A one-dimensional dipole lattice model for water in narrow nanopores.

scientific article

A statistical mechanical description of biomolecular hydration

scientific article published on January 1996

ATP-dependent force generation and membrane scission by ESCRT-III and Vps4

scientific article published on 01 December 2018

Accessory NUMM (NDUFS6) subunit harbors a Zn-binding site and is essential for biogenesis of mitochondrial complex I.

scientific article published on 20 April 2015

Activation of the Unfolded Protein Response by Lipid Bilayer Stress

scientific article published on 29 June 2017

An extended RISM study of simple electrolytes: pair correlations in a NaCl-SPC water model

article

An extension of the rigorous base-unit oriented description of nucleic acid structures

scientific article published on 01 June 1994

Analysis and engineering of substrate shuttling by the acyl carrier protein (ACP) in fatty acid synthases (FASs)

scholarly article by Emanuele Rossini et al published 11 October 2018 in Chemical Communications

Antibody accessibility determines location of spike surface mutations in SARS-CoV-2 variants

scientific article published in 2023

Antigenic Peptide Recognition on the Human ABC Transporter TAP Resolved by DNP-Enhanced Solid-State NMR Spectroscopy.

scientific article

Applications to water transport systems: general discussion

scientific article published on 01 September 2018

Are current molecular dynamics force fields too helical?

scientific article

Artificial reaction coordinate "tunneling" in free-energy calculations: the catalytic reaction of RNase H.

scientific article

Assembly of the MHC I peptide-loading complex determined by a conserved ionic lock-switch

scientific article

Atomic Force Microscopy-Based Force Spectroscopy and Multiparametric Imaging of Biomolecular and Cellular Systems

scientific article published on 09 November 2020

Atomic-resolution structural information from scattering experiments on macromolecules in solution

scientific article

Atomistic insights into rhodopsin activation from a dynamic model

scientific article published on 12 July 2008

Bacterial OTU deubiquitinases regulate substrate ubiquitination upon Legionella infection

scientific article published on 13 November 2020

Bayesian analysis of individual electron microscopy images: towards structures of dynamic and heterogeneous biomolecular assemblies

scientific article published on 24 October 2013

Bayesian ensemble refinement by replica simulations and reweighting ⬇️

scientific article published on December 2015

Bayesian inference of rotor ring stoichiometry from electron microscopy images of archaeal ATP synthase

scientific article published on 01 October 2018

Bidirectional Control of Autophagy by BECN1 BARA Domain Dynamics

scientific article published on 20 December 2018

Binding-induced folding of a natively unstructured transcription factor.

scientific article

BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images

Biochemistry. Unfolding the secrets of calmodulin

scientific article published on January 2009

Biological proton pumping in an oscillating electric field.

scientific article published on 29 December 2009

Biomimetic water channels: general discussion

scientific article published on 01 September 2018

Bound water in the proton translocation mechanism of the haem-copper oxidases

scientific article published on 01 September 1997

Boundary integral methods for the Poisson equation of continuum dielectric solvation models

Calcium inhibition of ribonuclease H1 two-metal ion catalysis

scientific article

Calculated and measured flow conductance for butterfly valves

article by Gerhard Hummer et al published January 1990 in Vacuum

Calculation of free‐energy differences from computer simulations of initial and final states

Carbon Nanotubes Mediate Fusion of Lipid Vesicles.

scientific article published on 19 January 2017

Cardiolipin puts the seal on ATP synthase

scientific article published on 20 July 2016

Catalytic mechanism of RNA backbone cleavage by ribonuclease H from quantum mechanics/molecular mechanics simulations

scientific article

Catching a protein in the act.

scientific article

Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water

scientific article published in Physical Review Letters

Characterization of a dynamic string method for the construction of transition pathways in molecular reactions

scientific article

Classical Molecular Dynamics with Mobile Protons

scientific article published on 2 November 2017

Co-translational assembly orchestrates competing biogenesis pathways

scientific article published on 09 March 2022

Coarse Master Equations for Binding Kinetics of Amyloid Peptide Dimers

scientific article published on 20 June 2016

Coarse master equation from Bayesian analysis of replica molecular dynamics simulations

scientific article published in April 2005

Coarse master equations for peptide folding dynamics.

scientific article published on 31 January 2008

Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations

article

Coarse nonlinear dynamics and metastability of filling-emptying transitions: water in carbon nanotubes

scientific article published on 21 September 2005

Coarse-grained models for simulations of multiprotein complexes: application to ubiquitin binding

scientific article published on 28 November 2007

Comment on "Force-Clamp Spectroscopy Monitors the Folding Trajectory of a Single Protein"

scientific article published in Science

Compaction of RNA duplexes in the cell

scientific article published on 17 August 2020

Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion.

scientific article published in January 1994

Computer simulation of aqueous Na-Cl electrolytes

Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution

Computing Equilibrium Free Energies Using Non-Equilibrium Molecular Dynamics

article

Conformation space of a heterodimeric ABC exporter under turnover conditions

scientific article published on 17 July 2019

Conformational Diffusion and Helix Formation Kinetics

scientific article published in Physical Review Letters

Conformational Transition from Catalytic Dwell to ATP-Binding Dwell in F 1 -ATPase

Conformational dynamics of cytochrome c: Correlation to hydrogen exchange

article

Conformational dynamics of cytochrome c: correlation to hydrogen exchange

scientific article published on 01 August 1999

Contradictions in X-ray structures of intermediates in the photocycle of photoactive yellow protein.

scientific article published on April 2014

Convergence and error estimation in free energy calculations using the weighted histogram analysis method

scientific article published on 23 November 2011

Cooperative water filling of a nonpolar protein cavity observed by high-pressure crystallography and simulation

scientific article

Coordinate-dependent diffusion in protein folding

scientific article

Correlations and free energies in restricted primitive model descriptions of electrolytes

article

Cryo-EM structure of the bifunctional secretin complex of Thermus thermophilus

scientific article published on 27 December 2017

Crystal Structure and Allosteric Activation of Protein Kinase C βII

scientific article

Crystal Structure and Allosteric Activation of Protein Kinase C βII

Crystal structure and mechanistic basis of a functional homolog of the antigen transporter TAP.

scientific article published on 09 January 2017

Curvature induction and membrane remodeling by FAM134B reticulon homology domain assist selective ER-phagy.

scientific article published on 30 May 2019

Desmosome architecture derived from molecular dynamics simulations and cryo-electron tomography

scientific article published on 16 October 2020

Differential inhibition of HIV-1 and SIV envelope-mediated cell fusion by C34 peptides derived from the C-terminal heptad repeat of gp41 from diverse strains of HIV-1, HIV-2, and SIV.

scientific article

Diffusion and electrophoretic mobility of single-stranded RNA from molecular dynamics simulations.

scientific article

Diffusion maps, clustering and fuzzy Markov modeling in peptide folding transitions

scientific article

Diffusion models of protein folding

scientific article

Diffusive Model of Protein Folding Dynamics with Kramers Turnover in Rate

scientific article published in Physical Review Letters

Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation

scientific article

Dispersion Correction Alleviates Dye Stacking of Single-Stranded DNA and RNA in Simulations of Single-Molecule Fluorescence Experiments

article

Divergent Diffusion Coefficients in Simulations of Fluids and Lipid Membranes

Drying transition in the hydrophobic gate of the GLIC channel blocks ion conduction

scientific article

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.

scientific article published on 23 October 2017

Dynamic cluster formation determines viscosity and diffusion in dense protein solutions

scientific article published on 29 April 2019

Dynamic proton transfer pathways in proteins: role of sidechain conformational fluctuations

article published in 2003

Dynamics of cholesterol exchange in the oxysterol binding protein family

scientific article published on 4 February 2008

Dynamics of the Orientational Factor in Fluorescence Resonance Energy Transfer.

scientific article published on 27 September 2016

Dynamics of the glutamic acid 242 side chain in cytochrome c oxidase

article

Effect of flexibility on hydrophobic behavior of nanotube water channels

Effects of electric fields on proton transport through water chains

scientific article published on May 2006

Efficient Ensemble Refinement by Reweighting

scientific article published on 17 April 2019

Efficient Ensemble Refinement by Reweighting

Elasticity, friction, and pathway of γ-subunit rotation in FoF1-ATP synthase

scientific article

Electric field and temperature effects on water in the narrow nonpolar pores of carbon nanotubes

scientific article published in October 2004

Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules

Electrostatic potential of a homogeneously charged square and cube in two and three dimensions

Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I

scientific article

Energetics and dynamics of proton transfer reactions along short water wires.

scientific article published on 23 June 2011

Energetics of Direct and Water-Mediated Proton-Coupled Electron Transfer

scientific article published in 2011

Entropy of single-file water in (6,6) carbon nanotubes

scientific article

Equation-free: The computer-aided analysis of complex multiscale systems

article

Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies

scientific article published on 2 February 2017

Erratum: Proton Transport through Water-Filled Carbon Nanotubes [Phys. Rev. Lett.90, 105902 (2003)]

scientific article published in Physical Review Letters

Error and efficiency of replica exchange molecular dynamics simulations

scientific article published on October 2009

Error and efficiency of simulated tempering simulations

scientific article

Evidence for a trap-and-flip mechanism in a proton-dependent lipid transporter

scientific article published on 23 February 2022

Evolutionary pressure on the topology of protein interface interaction networks

scientific article published on 14 June 2013

Exploration of effective potential landscapes using coarse reverse integration

scientific article published on October 2009

Extracting kinetics from single-molecule force spectroscopy: nanopore unzipping of DNA hairpins

scientific article published on 23 March 2007

F1-ATPase conformational cycle from simultaneous single-molecule FRET and rotation measurements

scientific article

Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration

Fast-growth thermodynamic integration: Error and efficiency analysis

article

Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures

scientific article published on 25 November 2019

Filling and emptying kinetics of carbon nanotubes in water

Finite-Size-Corrected Rotational Diffusion Coefficients of Membrane Proteins and Carbon Nanotubes from Molecular Dynamics Simulations

scientific article published on 10 June 2019

Formation and Stability of Lipid Membrane Nanotubes

scientific article published on 5 September 2017

Fragment Binding Pose Predictions Using Unbiased Simulations and Markov-State Models

scientific article published on 22 August 2019

Free Energies from Dynamic Weighted Histogram Analysis Using Unbiased Markov State Model

article

Free Energy of Ionic Hydration

Free energy of hydration of a molecular ionic solute: Tetramethylammonium ion

Free energy profiles from single-molecule pulling experiments

scientific article

Free energy surfaces from single-molecule force spectroscopy

scientific article

Free-Propagator Reweighting Integrator for Single-Particle Dynamics in Reaction-Diffusion Models of Heterogeneous Protein-Protein Interaction Systems

scientific article published on July 2014

From transition paths to transition states and rate coefficients

scientific article published in January 2004

Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations.

scientific article published on 30 January 2018

Gating transition of pentameric ligand-gated ion channels

scientific article published in November 2009

Glutamic acid 242 is a valve in the proton pump of cytochrome c oxidase.

scholarly article

Helical jackknives control the gates of the double-pore K+ uptake system KtrAB

scientific article published on 15 May 2017

Hierarchical Ensembles of Intrinsically Disordered Proteins at Atomic Resolution in Molecular Dynamics Simulations

scientific article published on 26 December 2019

High-resolution EPR distance measurements on RNA and DNA with the non-covalent Ǵ spin label

scientific article published on 01 January 2020

How mitogen-activated protein kinases recognize and phosphorylate their targets: A QM/MM study.

scientific article published on May 2009

Hybrid Structural Model of the Complete Human ESCRT-0 Complex

scientific article

Hydration free energy of water

Hydration of an alpha-helical peptide: comparison of theory and molecular dynamics simulation.

scientific article published in April 1997

Hydration of an α‐Helical peptide: comparison of theory and molecular dynamics simulation

article

Hydrodynamics of Diffusion in Lipid Membrane Simulations

scientific article published in Physical Review Letters

Hydrophobic Effects on a Molecular Scale

Hydrophobic Force Field as a Molecular Alternative to Surface-Area Models

article

Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes

scientific article published on 01 May 1996

Hydrophobic interactions: conformational equilibria and the association of non-polar molecules in water

Hydrophobicity Maps of the N-Peptide Coiled Coil of HIV-1 gp41

article

Identification of a functional water channel in cytochrome P450 enzymes.

scientific article

Identity of distributions of direct uphill and downhill translocation times for particles traversing membrane channels.

scientific article published on 11 July 2006

In situ structural analysis of SARS-CoV-2 spike reveals flexibility mediated by three hinges

scientific article published on 18 August 2020

In situ structural analysis of SARS-CoV-2 spike reveals flexibility mediated by three hinges

scientific article published on 26 June 2020

Inferring Structural Ensembles of Flexible and Dynamic Macromolecules Using Bayesian, Maximum Entropy, and Minimal-Ensemble Refinement Methods

scientific article published on 01 January 2019

Integrated Functions of Membrane Property Sensors and a Hidden Side of the Unfolded Protein Response

scientific article published on 01 August 2018

Interface-resolved network of protein-protein interactions

scientific article

Interfacial thermodynamics of confined water near molecularly rough surfaces

scientific article

Intrinsic map dynamics exploration for uncharted effective free-energy landscapes.

scientific article published on 20 June 2017

Intrinsic rates and activation free energies from single-molecule pulling experiments.

scientific article published on 15 March 2006

Inward-facing conformation of a multidrug resistance MATE family transporter

scientific article published on 03 June 2019

Ion Binding and Selectivity of the Na+/H+ Antiporter MjNhaP1 from Experiment and Simulation

scientific article published on 02 January 2020

Ion pair potentials-of-mean-force in water

Ion sizes and finite-size corrections for ionic-solvation free energies

Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations

scientific article

Kinetic Ductility and Force-Spike Resistance of Proteins from Single-Molecule Force Spectroscopy

scientific article

Kinetic gating of the proton pump in cytochrome c oxidase

scientific article published on 03 August 2009

Kinetic models of redox-coupled proton pumping

scholarly article

Kinetics and Mechanism of Proton Transport across Membrane Nanopores

scientific article published in Physical Review Letters

Kinetics from Replica Exchange Molecular Dynamics Simulations

scientific article published on 28 June 2017

Kinetics from nonequilibrium single-molecule pulling experiments

scientific article

Layering and Position-Dependent Diffusive Dynamics of Confined Fluids

scientific article published in Physical Review Letters

Lekner summation of Coulomb interactions in partially periodic systems

Likelihood-based structural analysis of electron microscopy images.

scientific article published on 23 March 2018

Linear Energy Relationships in Ground State Proton Transfer and Excited State Proton-Coupled Electron Transfer

Lubrication by molecularly thin water films confined between nanostructured membranes

article

MDBenchmark: A toolkit to optimize the performance of molecular dynamics simulations

scientific article published on 01 October 2020

MERA: a webserver for evaluating backbone torsion angle distributions in dynamic and disordered proteins from NMR data

scientific article

Macroscopically ordered water in nanopores

scholarly article

Mechanism and energetics by which glutamic acid 242 prevents leaks in cytochrome c oxidase.

scientific article published on 3 May 2009

Mechanism of the electroneutral sodium/proton antiporter PaNhaP from transition-path shooting

scientific article published on 15 April 2019

Membrane Permeability: Characteristic Times and Lengths for Oxygen and a Simulation-Based Test of the Inhomogeneous Solubility-Diffusion Model

scientific article published on 28 June 2018

Membrane perforation by the pore-forming toxin pneumolysin

scientific article published on 17 June 2019

Membrane-elasticity model of Coatless vesicle budding induced by ESCRT complexes

scientific article

Metastable Water Clusters in the Nonpolar Cavities of the Thermostable Protein Tetrabrachion

scientific article published in 2007

Methane Partitioning and Transport in Hydrated Carbon Nanotubes

article published in 2004

Microscopic density fluctuations and solvation in polymeric fluids

Microscopic interpretation of folding ϕ-values using the transition path ensemble

scientific article published on 8 March 2016

Model-independent counting of molecules in single-molecule localization microscopy

scientific article published on 27 July 2016

Modeling Hsp70/Hsp40 interaction by multi-scale molecular simulations and coevolutionary sequence analysis

scientific article

Molecular Realism in Default Models for Information Theories of Hydrophobic Effects

article

Molecular Theories and Simulation of Ions and Polar Molecules in Water

Molecular binding: Under water's influence

scientific article

Molecular counting of membrane receptor subunits with single-molecule localization microscopy

Molecular dynamics simulations of Alzheimer's beta-amyloid protofilaments

scientific article

Molecular dynamics simulations of carbon nanotube porins in lipid bilayers

article

Molecular free energy profiles from force spectroscopy experiments by inversion of observed committors

scientific article published on 01 October 2019

Molecular simulation and modeling of complex I.

scientific article

Molecule Counts in Localization Microscopy with Organic Fluorophores

scientific article published on 14 February 2017

Multi-basin dynamics of a protein in a crystal environment

article

Multistate Gaussian Model for Electrostatic Solvation Free Energies

article

Native contacts determine protein folding mechanisms in atomistic simulations

scientific article published on 15 October 2013

New perspectives on hydrophobic effects

New perspectives on proton pumping in cellular respiration.

scientific article

Nobel 2013 Chemistry: Methods for computational chemistry.

scientific article published in December 2013

Nonspecific binding limits the number of proteins in a cell and shapes their interaction networks

scientific article

Novel class of OTU deubiquitinases regulate substrate ubiquitination upon Legionella infection

scientific article published on 25 April 2020

Nucleic acid transport through carbon nanotube membranes

scholarly article

On artifacts in single-molecule force spectroscopy

scientific article

Optimal Destabilization of DNA Double Strands by Single-Nucleobase Caging

scientific article published on 05 November 2018

Optimal Dimensionality Reduction of Multistate Kinetic and Markov-State Models

scientific article published on 27 October 2014

Optimal estimates of self-diffusion coefficients from molecular dynamics simulations

scientific article published on 01 July 2020

Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides

scientific article

Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding

scientific article published in Physical Review Letters

Osh Proteins Control Nanoscale Lipid Organization Necessary for PI(4,5)P2 Synthesis

scientific article published on 08 August 2019

Osmotic water transport through carbon nanotube membranes

scientific article published on 23 July 2003

Outcome of the First wwPDB Hybrid/Integrative Methods Task Force Workshop

scientific article published on 18 June 2015

Pair correlations in an NaCl-SPC water model

article

Pair diffusion, hydrodynamic interactions, and available volume in dense fluids

scientific article

Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity

scientific article published on 29 July 2020

Peptide dimerization-dissociation rates from replica exchange molecular dynamics

scientific article

Peptide folding kinetics from replica exchange molecular dynamics.

scientific article published on 24 March 2008

Peptide loop-closure kinetics from microsecond molecular dynamics simulations in explicit solvent

scientific article published in June 2002

Phosphate release coupled to rotary motion of F1-ATPase

scientific article

Phospholipid Scramblases Remodel the Shape of Asymmetric Membranes

scientific article published on 04 October 2019

Pore opening and closing of a pentameric ligand-gated ion channel

scientific article

Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes.

scientific article published on 8 May 2017

Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations

article

Potassium ions line up

scientific article published in Science

Precision DEER Distances from Spin-Label Ensemble Refinement

Prediction of charge-induced molecular alignment of biomolecules dissolved in dilute liquid-crystalline phases

scientific article

Preface: Special Topic on Biological Water

Pressure calculation in polar and charged systems using Ewald summation: Results for the extended simple point charge model of water

article

Prevention of leak in the proton pump of cytochrome c oxidase

scientific article published on 29 March 2008

Protein Folding Kinetics Under Force from Molecular Simulation

article

Protein conformational transitions explored by mixed elastic network models.

scientific article published in October 2007

Protein side-chain motion and hydration in proton-transfer pathways. Results for cytochrome p450cam

scientific article published in April 2003

Proton Translocation by CytochromecOxidase Can Take Place without the Conserved Glutamic Acid in Subunit I†

scientific article published on 01 July 2000

Proton Transport through Water-Filled Carbon Nanotubes

scientific article published in Physical Review Letters

Proton-pumping mechanism of cytochrome c oxidase: a kinetic master-equation approach

scientific article

Pulling direction as a reaction coordinate for the mechanical unfolding of single molecules

scientific article published on 6 February 2008

Quantifying Protein-Protein Interactions in Molecular Simulations

Quantifying Protein-Protein Interactions in Molecular Simulations

scientific article published on 07 May 2020

Reaction coordinates and rates from transition paths

scientific article

Reactive flux and folding pathways in network models of coarse-grained protein dynamics

scientific article

Reconstitution of autophagosome nucleation defines Atg9 vesicles as seeds for membrane formation

scientific article published on 01 September 2020

Redox-coupled quinone dynamics in the respiratory complex I

article published in the Proceedings of the National Academy of Sciences of the United States of America

Redox-induced activation of the proton pump in the respiratory complex I.

scientific article

Regulation of Phosphoribosyl-Linked Serine Ubiquitination by Deubiquitinases DupA and DupB

scientific article published on 12 November 2019

Regulation of lipid saturation without sensing membrane fluidity

scientific article published on 06 February 2020

Replica exchange simulations of transient encounter complexes in protein-protein association.

scholarly article

Reply to Comment on “Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules”

Reply to Desikan et al.: Micelle formation among various mechanisms of toxin pore formation

scientific article published on 25 February 2020

Resolving the Conformational Dynamics of DNA with Ångstrom Resolution by Pulsed Electron-Electron Double Resonance and Molecular Dynamics

scientific article published on 4 August 2017

Resting and active states of the ERK2:HePTP complex

scientific article published on 10 October 2011

Retinal isomerization and water-pore formation in channelrhodopsin-2.

scientific article

Role of FAM134 paralogues in endoplasmic reticulum remodeling, ER-phagy, and Collagen quality control

scientific article published on 02 August 2021

Rotational Diffusion Depends on Box Size in Molecular Dynamics Simulations

scientific article published on 17 May 2018

S13.27 Fidelity of water-gated mechanism in cytochrome c oxidase

SAXS ensemble refinement of ESCRT-III CHMP3 conformational transitions

scientific article

Scaffolding the cup-shaped double membrane in autophagy

scientific article published on 24 October 2017

Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model

scientific article published on 13 December 2020

Single-file transport of water molecules through a carbon nanotube

scientific article published on 23 July 2002

Single-file water in nanopores

scientific article

Slow Conformational Dynamics and Unfolding of the Calmodulin C-Terminal Domain

article

Slow Protein Conformational Dynamics from Multiple Experimental Structures: The Helix/Sheet Transition of Arc Repressor

article

Solution Structure and Conformational Flexibility of a Polyketide Synthase Module

scientific article published on 27 December 2021

Solution structure of the Atg1 complex: implications for the architecture of the phagophore assembly site

scientific article published on 26 March 2015

Solution structure of the ESCRT-I and -II supercomplex: implications for membrane budding and scission

scientific article

Solution structure of the ESCRT-I complex by small-angle X-ray scattering, EPR, and FRET spectroscopy

scientific article

Static and dynamic correlations in water at hydrophobic interfaces

scholarly article

Statistical mechanical treatment of the structural hydration of biological macromolecules: Results forB-DNA

scientific article published on 01 December 1994

Stoichiometry of proton translocation by respiratory complex I and its mechanistic implications

scientific article published on 5 March 2012

Structural Rigidity of a Large Cavity-containing Protein Revealed by High-pressure Crystallography

scientific article

Structural and functional insights into the interaction and targeting hub TMD0 of the polypeptide transporter TAPL

scientific article published in Scientific Reports

Structural basis for functional interactions in dimers of SLC26 transporters

Structural basis for functional interactions in dimers of SLC26 transporters

scientific article published on 02 May 2019

Structural basis of ER-associated protein degradation mediated by the Hrd1 ubiquitin ligase complex

scientific article

Structural basis of p38α regulation by hematopoietic tyrosine phosphatase

scientific article published on 6 November 2011

Structural basis of the molecular ruler mechanism of a bacterial glycosyltransferase.

scientific article published on 31 January 2018

Structure and dynamics of a proton shuttle in cytochrome c oxidase

article

Structure and dynamics of parallel beta-sheets, hydrophobic core, and loops in Alzheimer's A beta fibrils

scientific article

Structure and function of natural proteins for water transport: general discussion

scientific article published on 01 September 2018

Structure of Outward-Facing PglK and Molecular Dynamics of Lipid-Linked Oligosaccharide Recognition and Translocation

scientific article published on 21 February 2019

Substrate-induced conformational changes and dynamics of UDP-N-acetylgalactosamine:polypeptide N-acetylgalactosaminyltransferase-2.

scientific article

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions

article

Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressure

scientific article published on 01 July 2020

Systematic evaluation of CS-Rosetta for membrane protein structure prediction with sparse NOE restraints

scientific article

TBK1-mediated phosphorylation of LC3C and GABARAP-L2 controls autophagosome shedding by ATG4 protease

scientific article published on 11 November 2019

Temperature dependence of the solubility of non-polar gases in water

scientific article published on 01 April 1999

The Hydration Number of Li+in Liquid Water

scientific article published in 2000

The Molecular Mechanism of Substrate Engagement and Immunosuppressant Inhibition of Calcineurin

scientific article

The Vps27/Hse1 Complex Is a GAT Domain-Based Scaffold for Ubiquitin-Dependent Sorting

scientific article

The modelling and enhancement of water hydrodynamics: general discussion

scientific article published on 01 September 2018

The molecular recognition of phosphatidic acid by an amphipathic helix in Opi1

scientific article published on 25 June 2018

The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions

The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins.

scientific article

Theoretical Study of the Mechanism of the Hydride Transfer between Ferredoxin–NADP+ Reductase and NADP+: The Role of Tyr303

scientific article published in 2012

Theory and simulation of ion conduction in the pentameric GLIC channel

scientific article published on 7 March 2012

Theory, analysis, and interpretation of single-molecule force spectroscopy experiments

scientific article

Thermostat artifacts in replica exchange molecular dynamics simulations

scientific article published on January 2009

Three-dimensional model of a selective theophylline-binding RNA molecule.

scientific article published in July 1996

Transition path sampling of rare events by shooting from the top.

scientific article published in October 2017

Transition paths in single-molecule force spectroscopy

scientific article published on 01 March 2018

Unveiling functional protein motions with picosecond x-ray crystallography and molecular dynamics simulations

scientific article

Unwrapping NPT Simulations to Calculate Diffusion Coefficients

scientific article published on 31 May 2023

Validation tests for cryo-EM maps using an independent particle set

scientific article published on 21 July 2020

Variational Identification of Markovian Transition States

Watching a signaling protein function in real time via 100-ps time-resolved Laue crystallography

scientific article

Water clusters in nonpolar cavities

scholarly article

Water conduction through the hydrophobic channel of a carbon nanotube

scientific article (publication date: 8 November 2001)

Water in nonpolar confinement: from nanotubes to proteins and beyond

scientific article published on January 2008

Water in the polar and nonpolar cavities of the protein interleukin-1β.

scientific article

Water penetration and escape in proteins

scholarly article by Angel E. Garc�a published in February 2000

Water pulls the strings in hydrophobic polymer collapse

scholarly article

Water, proton, and ion transport: from nanotubes to proteins

Water-gated mechanism of proton translocation by cytochrome c oxidase

scientific article published in June 2003

p63 uses a switch-like mechanism to set the threshold for induction of apoptosis

scientific article published on 27 July 2020

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