List of works by Klaus Schulten

A Biomagnetic Sensory Mechanism Based on Magnetic Field Modulated Coherent Electron Spin Motion

scientific article published in 1978

A Unique Sugar-binding Site Mediates the Distinct Anti-influenza Activity of Pig Surfactant Protein D

scientific article

A central cavity within the holo-translocon suggests a mechanism for membrane protein insertion

scientific article published on 07 December 2016

A computational kinetic model of diffusion for molecular systems

scientific article published on September 2013

A glycophorin A-like framework for the dimerization of photosynthetic core complexes

scientific article

A highly tilted membrane configuration for the prefusion state of synaptobrevin

scientific article

A structural mechanism for MscS gating in lipid bilayers

scientific article

A structural model for force regulated integrin binding to fibronectin's RGD-synergy site

scientific article published in March 2002

A structural model of the active ribosome-bound membrane protein insertase YidC

scientific article

A time course of orchestrated endophilin action in sensing, bending, and stabilizing curved membranes

scientific article published on 11 May 2016

ATP hydrolysis in the betaTP and betaDP catalytic sites of F1-ATPase

scientific article

Accelerating molecular modeling applications with graphics processors

scientific article

Acuity of a cryptochrome and vision-based magnetoreception system in birds

scientific article (publication date: 7 July 2010)

Adaptive Multilevel Splitting Method for Molecular Dynamics Calculation of Benzamidine-Trypsin Dissociation Time

scientific article published on 9 May 2016

Advances in the molecular dynamics flexible fitting method for cryo-EM modeling

scientific article published on 21 January 2016

All-atom molecular dynamics of the HBV capsid reveals insights into biological function and cryo-EM resolution limits.

scientific article published on 27 April 2018

An emerging consensus on voltage-dependent gating from computational modeling and molecular dynamics simulations

scientific article

Angular measurements of the dynein ring reveal a stepping mechanism dependent on a flexible stalk

scientific article published on 22 May 2017

Applications of the molecular dynamics flexible fitting method

scientific article

Assembly of Nsp1 nucleoporins provides insight into nuclear pore complex gating

scientific article (publication date: March 2014)

Assembly of lipids and proteins into lipoprotein particles

scientific article

Assembly of lipoprotein particles revealed by coarse-grained molecular dynamics simulations.

scientific article

Atomic Detail Visualization of Photosynthetic Membranes with GPU-Accelerated Ray Tracing

scientific article published on July 2016

Atomic Modeling of an Immature Retroviral Lattice Using Molecular Dynamics and Mutagenesis

scientific article published on 25 June 2015

Atomic model of rabbit hemorrhagic disease virus by cryo-electron microscopy and crystallography

scientific article

Atomic-level structural and functional model of a bacterial photosynthetic membrane vesicle

scientific article

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2

scientific article

Binding dynamics of isolated nucleoporin repeat regions to importin-beta

scientific article

CHARMM-GUI MDFF/xMDFF Utilizer for Molecular Dynamics Flexible Fitting Simulations in Various Environments

scientific article

CHARMM-GUI PACE CG Builder for solution, micelle, and bilayer coarse-grained simulations

scientific article published on 13 March 2014

Calculating potentials of mean force from steered molecular dynamics simulations

scientific article published in April 2004

Calculation of Lipid-Bilayer Permeabilities Using an Average Force

scientific article published in February 2014

Calculation of the gating charge for the Kv1.2 voltage-activated potassium channel

scientific article

Challenges in protein folding simulations: Timescale, representation, and analysis

scientific article

Characterization of folding mechanisms of Trp-cage and WW-domain by network analysis of simulations with a hybrid-resolution model

scientific article published on 19 August 2013

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage

scientific article

CheY's acetylation sites responsible for generating clockwise flagellar rotation in Escherichia coli

scientific article published on 8 December 2014

Coarse grained protein-lipid model with application to lipoprotein particles

scientific article published on March 2006

Coarse-grained molecular dynamics simulations of a rotating bacterial flagellum

scientific article published on 22 September 2006

Collective Diffusion Model for Water Permeation through Microscopic Channels

scientific article published in Physical Review Letters

Color Tuning in Rhodopsins:  The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II

scientific article

Common structural transitions in explicit-solvent simulations of villin headpiece folding

scientific article published on October 2009

Comparing Fast Pressure Jump and Temperature Jump Protein Folding Experiments and Simulations

scientific article

Comparison of the light-harvesting networks of plant and cyanobacterial photosystem I.

scientific article

Complementarities and convergence of results in bacteriorhodopsin trimer simulations

scientific article published in August 2004

Computational investigation of DNA detection using graphene nanopores

scientific article published on 13 October 2011

Computational microscopy of the role of protonable surface residues in nanoprecipitation oscillations

scientific article

Computational studies of membrane channels

scientific article published in August 2004

Computer modeling in biotechnology: a partner in development

scientific article

Conformational Equilibrium in Alanine-Rich Peptides Probed by Reversible Stretching Simulations

Conformational model of the Holliday junction transition deduced from molecular dynamics simulations

scientific article

Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters

scientific article published on 29 August 2016

Continuous fluorescence microphotolysis and correlation spectroscopy using 4Pi microscopy

scientific article

Contributions of Charged Residues in Structurally Dynamic Capsid Surface Loops to Rous Sarcoma Virus Assembly

scientific article published on 06 April 2016

Control of the selectivity of the aquaporin water channel family by global orientational tuning

scientific article

Correction to "Recognition of Poly-Ubiquitins by the Proteasome through Protein Refolding Guided by Electrostatic and Hydrophobic Interactions".

scientific article published on 28 September 2016

Cryo-EM structure of the ribosome–SecYE complex in the membrane environment

scientific article

Cryo-electron microscopy modeling by the molecular dynamics flexible fitting method

scientific article

Crystal Structure and Conformational Change Mechanism of a Bacterial Nramp-Family Divalent Metal Transporter

scientific article published on 8 November 2016

Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site

scientific article

Cytoplasmic domain filter function in the mechanosensitive channel of small conductance

scientific article

Cytosine methylation alters DNA mechanical properties

scientific article

Decrypting cryptochrome: revealing the molecular identity of the photoactivation reaction

scientific article

Detection and Mapping of DNA Methylation with 2D Material Nanopores.

scientific article published on 11 April 2017

Detection and quantification of methylation in DNA using solid-state nanopores

scientific article published on January 2013

Different Types of Vibrations Interacting with Electronic Excitations in Phycoerythrin 545 and Fenna-Matthews-Olson Antenna Systems

scientific article published on 2 September 2014

Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF.

scientific article

Diffusive Models of Membrane Permeation with Explicit Orientational Freedom

scientific article published in July 2014

Disassembly of nanodiscs with cholate

scientific article

Discovery through the computational microscope

scientific article

Dissecting the molecular origins of specific protein-nucleic acid recognition: hydrostatic pressure and molecular dynamics

scientific article

Disulfide Bridges: Bringing Together Frustrated Structure in a Bioactive Peptide

scientific article published on April 2016

Domain motion of individual F1-ATPase β-subunits during unbiased molecular dynamics simulations

scientific article

Double-stranded DNA dissociates into single strands when dragged into a poor solvent

scientific article published on 6 November 2007

Dynamic allostery governs cyclophilin A-HIV capsid interplay

scientific article

Dynamic profiling of double-stranded RNA binding proteins

scientific article

Dynamic switching mechanisms in LOV1 and LOV2 domains of plant phototropins

scientific article

Dynamics of K+ ion conduction through Kv1.2.

scientific article

Effects of cytosine hydroxymethylation on DNA strand separation

scientific article published on 8 January 2013

Elasticity and rupture of a multi-domain neural cell adhesion molecule complex

scientific article published on April 2009

Electrically Tunable Quenching of DNA Fluctuations in Biased Solid-State Nanopores

scientific article published on 21 March 2016

Electrically induced conformational change of peptides on metallic nanosurfaces

scientific article

Electronic detection of dsDNA transition from helical to zipper conformation using graphene nanopores

scientific article

Electrostatic Tuning of Permeation and Selectivity in Aquaporin Water Channels ⬇️

scientific article published on November 1, 2003

Electrostatic properties of the mechanosensitive channel of small conductance MscS.

scientific article

Elucidating the mechanism behind irreversible deformation of viral capsids

scientific article published on October 2009

Empirical nanotube model for biological applications

scientific article published on June 2005

Energetics of glycerol conduction through aquaglyceroporin GlpF.

scientific article

Energy Transfer Dynamics in an RC-LH1-PufX Tubular Photosynthetic Membrane

scientific article

Enhanced sampling techniques in molecular dynamics simulations of biological systems

scientific article

Evaluation of Emerging Energy-Efficient Heterogeneous Computing Platforms for Biomolecular and Cellular Simulation Workloads

scientific article published on May 2016

Excited state dynamics in photosynthetic reaction center and light harvesting complex 1.

scientific article published on August 2012

Excitons in a photosynthetic light-harvesting system: A combined molecular dynamics, quantum chemistry, and polaron model study

article

Exploring Molecular Oxygen Pathways in Hansenula polymorpha Copper-containing Amine Oxidase

scientific article

Exploring gas permeability of cellular membranes and membrane channels with molecular dynamics

article

Exploring the possibilities for radical pair effects in cryptochrome

scientific article published on September 2008

Extending molecular modeling methodology to study insertion of membrane nanopores

scholarly article

Extension of a three-helix bundle domain of myosin VI and key role of calmodulins

scientific article

Fibril elongation by Aβ(17-42): kinetic network analysis of hybrid-resolution molecular dynamics simulations

scientific article

Finding gas diffusion pathways in proteins: application to O2 and H2 transport in CpI [FeFe]-hydrogenase and the role of packing defects

scientific article

Finding gas migration pathways in proteins using implicit ligand sampling

scientific article published on January 2008

Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles

scientific article published on 25 March 2016

Flexible fitting of atomic structures into electron microscopy maps using molecular dynamics

scientific article

Flow-induced beta-hairpin folding of the glycoprotein Ibalpha beta-switch

scientific article

Flow-induced structural transition in the beta-switch region of glycoprotein Ib

scientific article

Fluctuation-driven molecular transport through an asymmetric membrane channel.

scientific article

Fluorescence-force spectroscopy maps two-dimensional reaction landscape of the holliday junction

scientific article published on October 2007

Force field bias in protein folding simulations

scientific article published on May 2009

Formation of Salt Bridges Mediates Internal Dimerization of Myosin VI Medial Tail Domain ⬇️

scientific article published on November 10, 2010

Four-scale description of membrane sculpting by BAR domains

scientific article

Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality

article

Free energy of nascent-chain folding in the translocon

scientific article

Free-energy cost for translocon-assisted insertion of membrane proteins

scientific article

From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex

scientific article

Further optimization of a hybrid united-atom and coarse-grained force field for folding simulations: Improved backbone hydration and interactions between charged side chains

scientific article

Fusion pore formation and expansion induced by Ca2+ and synaptotagmin 1.

scientific article published on 8 January 2013

Förster energy transfer theory as reflected in the structures of photosynthetic light-harvesting systems

scientific article

GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting

scientific article

GPU-accelerated molecular modeling coming of age

2010 scientific article

GPU/CPU Algorithm for Generalized Born/Solvent-Accessible Surface Area Implicit Solvent Calculations

scientific article

Gate-Modulated Graphene Quantum Point Contact Device for DNA Sensing

scientific article

Gating of MscL Studied by Steered Molecular Dynamics ⬇️

scientific article published on October 1, 2003

General random matrix approach to account for the effect of static disorder on the spectral properties of light harvesting systems

scientific article published on 6 March 2002

Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD.

scientific article

Glycerol Conductance and Physical Asymmetry of the Escherichia coli Glycerol Facilitator GlpF ⬇️

scientific article published on November 1, 2003

Going beyond clustering in MD trajectory analysis: an application to villin headpiece folding

scientific article

Graphene quantum point contact transistor for DNA sensing

scientific article published on 30 September 2013

HIV-1 Capsid Function is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.

scientific article

High Performance Molecular Visualization: In-Situ and Parallel Rendering with EGL

scientific article

High-performance scalable molecular dynamics simulations of a polarizable force field based on classical Drude oscillators in NAMD

scientific article

How directional translocation is regulated in a DNA helicase motor

scientific article

How the headpiece hinge angle is opened: New insights into the dynamics of integrin activation

scientific article

Identification of an N-terminal inhibitory extension as the primary mechanosensory regulator of twitchin kinase

scientific article

Identification of ubiquinol binding motifs at the Qo-site of the cytochrome bc1 complex

scientific article

Identifying unfolding intermediates of FN-III(10) by steered molecular dynamics

scientific article published in November 2002

Imaging alpha-hemolysin with molecular dynamics: ionic conductance, osmotic permeability, and the electrostatic potential map

scientific article

Imaging the migration pathways for O2, CO, NO, and Xe inside myoglobin

scientific article

Immersive Molecular Visualization with Omnidirectional Stereoscopic Ray Tracing and Remote Rendering

scientific article published on May 2016

Implementation of Accelerated Molecular Dynamics in NAMD

scientific article

Improved resolution of tertiary structure elasticity in muscle protein

scientific article published on February 2011

Insights into the molecular mechanism of rotation in the Fo sector of ATP synthase

scientific article

Integration of energy and electron transfer processes in the photosynthetic membrane of Rhodobacter sphaeroides

scientific article

Integrin activation in vivo and in silico

scientific article published in December 2004

Intrinsic Stepwise Translocation of Stretched ssDNA in Graphene Nanopores

scientific article

Intrinsic curvature properties of photosynthetic proteins in chromatophores

scientific article

Ion conduction through MscS as determined by electrophysiology and simulation

scientific article

Ion-nanotube terahertz oscillator.

scientific article published on 5 December 2005

Ionic Current Rectification Through Silica Nanopores

scientific article

Juxtaposing density matrix and classical path-based wave packet dynamics

scientific article

Large scale simulation of protein mechanics and function

scientific article published on January 2003

Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis

scientific article

Light harvesting by lamellar chromatophores in Rhodospirillum photometricum

scientific article

Light harvesting complex II B850 excitation dynamics

scientific article

Limits for reduction of effective focal volume in multiple-beam light microscopy

scientific article

Lipid bilayer pressure profiles and mechanosensitive channel gating

scientific article

Lipid-protein correlations in nanoscale phospholipid bilayers determined by solid-state nuclear magnetic resonance

scientific article

Macrolide antibiotics allosterically predispose the ribosome for translation arrest

scientific article

Macromolecular Crystallography for Synthetic Abiological Molecules: Combining xMDFF and PHENIX for Structure Determination of Cyanostar Macrocycles

scientific article published on 29 June 2015

Magnetic field effects in Arabidopsis thaliana cryptochrome-1.

scientific article published on 26 January 2007

Magnetoreception through cryptochrome may involve superoxide

scientific article published on June 2009

Mapping Mechanical Force Propagation through Biomolecular Complexes

scientific article

Maturation of high-density lipoproteins

scientific article

Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics

scientific article

Mechanical Strength of the Titin Z1Z2-Telethonin Complex

Mechanical force generation by G proteins

scientific article

Mechanism for the Regulated Control of Bacterial Transcription Termination by a Universal Adaptor Protein

scholarly article by Michael R Lawson published in September 2018

Mechanism of Gating and Ion Conductivity of a Possible Tetrameric Pore in Aquaporin-1

article by Jin Yu et al published September 2006 in Structure

Mechanism of anionic conduction across ClC

scientific article

Mechanism of signal propagation upon retinal isomerization: insights from molecular dynamics simulations of rhodopsin restrained by normal modes

scientific article published on 4 April 2008

Mechanism of substrate translocation by a ring-shaped ATPase motor at millisecond resolution

scientific article

Mechanism of tetracycline resistance by ribosomal protection protein Tet(O)

scientific article

Mechanism of the Primary Charge Transfer Reaction in the Cytochrome bc1 Complex

scientific article published on 23 September 2016

Mechanisms of SecM-mediated stalling in the ribosome

scientific article

Mechanisms of liposomal contrast agents in magnetic resonance imaging

Mechanisms of selectivity in channels and enzymes studied with interactive molecular dynamics

scientific article

Membrane curvature induced by aggregates of LH2s and monomeric LH1s

scientific article published on December 2009

Membrane sculpting by F-BAR domains studied by molecular dynamics simulations

scientific article (publication date: 2013)

Membrane-bending mechanism of amphiphysin N-BAR domains

scientific article

Microscopic Kinetics of DNA Translocation through synthetic nanopores

scientific article

Misplaced helix slows down ultrafast pressure-jump protein folding

scientific article

Modeling DNA loops using the theory of elasticity

scientific article published on 20 March 2006

Modeling Transport Through Synthetic Nanopores

scientific article

Modulating LOV domain photodynamics with a residue alteration outside the chromophore binding site

scientific article published on March 2011

Molecular Dynamics Simulations Suggest that Electrostatic Funnel Directs Binding of Tamiflu to Influenza N1 Neuraminidases ⬇️

scientific article published on September 23, 2010

Molecular Dynamics Simulations of Micelle Formation around Dimeric Glycophorin A Transmembrane Helices

scientific article

Molecular Mechanism of Processive 3' to 5' RNA Translocation in the Active Subunit of the RNA Exosome Complex

scientific article published on March 2016

Molecular Mechanisms of Inhibition of Influenza by Surfactant Protein D Revealed by Large-Scale Molecular Dynamics Simulation

scientific article

Molecular basis of drug resistance in A/H1N1 virus

scientific article published on 4 October 2012

Molecular basis of fibrin clot elasticity

scientific article

Molecular biomimetics: nanotechnology through biology

scientific article

Molecular control of ionic conduction in polymer nanopores

scientific article

Molecular dynamics flexible fitting: a practical guide to combine cryo-electron microscopy and X-ray crystallography

scientific article

Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin

scientific article

Molecular dynamics investigation of the ω-current in the Kv1.2 voltage sensor domains

scientific article published on January 2012

Molecular dynamics of EF-G during translocation

scientific article

Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase

article

Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore

scientific article

Molecular dynamics simulations of discoidal bilayers assembled from truncated human lipoproteins

scientific article

Molecular dynamics simulations of forced unbending of integrin α(v)β₃

scientific article (publication date: February 2011)

Molecular dynamics simulations of membrane channels and transporters

scientific article published on April 2009

Molecular dynamics simulations of proteins in lipid bilayers

scientific article

Molecular dynamics simulations of the complete satellite tobacco mosaic virus

scientific article

Molecular dynamics studies of the archaeal translocon

scientific article

Molecular dynamics study of MscL interactions with a curved lipid bilayer.

scientific article

Molecular dynamics study of enhanced Man5B enzymatic activity

scientific article (publication date: 2014)

Molecular dynamics study of gating in the mechanosensitive channel of small conductance MscS

scientific article

Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps

scientific article published on 07 July 2016

Molecular mechanism of ligand recognition by NR3 subtype glutamate receptors

scientific article

Molecular mechanisms of cellular mechanics

scientific article published on 10 July 2006

Molecular modeling of swine influenza A/H1N1, Spanish H1N1, and avian H5N1 flu N1 neuraminidases bound to Tamiflu and Relenza

scientific article

Molecular models need to be tested: the case of a solar flares discoidal HDL model

scientific article published on 28 March 2008

Molecular origin of the hierarchical elasticity of titin: simulation, experiment, and theory

scientific article published on January 2011

Multilevel Summation of Electrostatic Potentials Using Graphics Processing Units

scientific article published on March 2009

Multilevel summation method for electrostatic force evaluation

scientific article

Multiple-Replica Strategies for Free-Energy Calculations in NAMD: Multiple-Walker Adaptive Biasing Force and Walker Selection Rules

scientific article published on 26 November 2014

Mutation of conserved histidines alters tertiary structure and nanomechanics of consensus ankyrin repeats

scientific article

Nascent peptide assists the ribosome in recognizing chemically distinct small molecules

scientific article published on 4 January 2016

O2 migration pathways are not conserved across proteins of a similar fold

scientific article

Observation of complete pressure-jump protein refolding in molecular dynamics simulation and experiment

scientific article published on 03 February 2014

Oligomerization state of photosynthetic core complexes is correlated with the dimerization affinity of a transmembrane helix

scientific article

On the Mechanism of ATP Hydrolysis in F1-ATPase ⬇️

scientific article published on October 1, 2003

Onset of anthrax toxin pore formation

scientific article

Open Quantum Dynamics Calculations with the Hierarchy Equations of Motion on Parallel Computers

scientific article published on 15 June 2012

Orientation discrimination of single-stranded DNA inside the alpha-hemolysin membrane channel

scientific article

Overall energy conversion efficiency of a photosynthetic vesicle

scientific article

Oxygen and proton pathways in cytochrome c oxidase

scientific article published on 01 January 1998

Parallel Generalized Born Implicit Solvent Calculations with NAMD.

scientific article published on November 2011

Photochemical reaction dynamics of the primary event of vision studied by means of a hybrid molecular simulation

scientific article

Photosynthetic apparatus of purple bacteria

scientific article

Photosynthetic vesicle architecture and constraints on efficient energy harvesting

scientific article

Physical properties of the HIV-1 capsid from all-atom molecular dynamics simulations

scientific article

Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions ⬇️

scientific article published on January 1, 2009

Pressure-induced water transport in membrane channels studied by molecular dynamics

scientific article

Probing a structural model of the nuclear pore complex channel through molecular dynamics

scientific article

Protein-induced membrane curvature investigated through molecular dynamics flexible fitting

scientific article published on July 2009

PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations

scientific article published in February 2018

Quantitative Characterization of Domain Motions in Molecular Machines

scientific article published on 15 February 2017

Quantum and classical dynamics simulations of ATP hydrolysis in solution

scientific article published on 21 May 2012

Quantum biology of retinal

Quest for spatially correlated fluctuations in the FMO light-harvesting complex

scientific article published on 10 December 2010

QwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts

scientific article

Rapid parameterization of small molecules using the Force Field Toolkit

scientific article published on 02 September 2013

Reaction kinetics and mechanism of magnetic field effects in cryptochrome

scientific article published on 13 January 2012

Reactions governed by a binomial redistribution process—The ehrenfest urn problem

Recognition of Poly-Ubiquitins by the Proteasome through Protein Refolding Guided by Electrostatic and Hydrophobic Interactions

scientific article published on 25 March 2016

Recognition of the regulatory nascent chain TnaC by the ribosome

scientific article published on May 2010

Reconciling the roles of kinetic and thermodynamic factors in membrane-protein insertion

scientific article published on 31 January 2013

Reconstructing Potentials of Mean Force through Time Series Analysis of Steered Molecular Dynamics Simulations

article

Regulation of the Protein-Conducting Channel by a Bound Ribosome

scientific article

Ribosome-induced changes in elongation factor Tu conformation control GTP hydrolysis

scientific article

Role of Water in Transient Cytochrome c2Docking

Role of hydrogen-bond network in energy storage of bacteriorhodopsin's light-driven proton pump revealed by ab initio normal-mode analysis

scientific article published in September 2004

Scalable molecular dynamics on CPU and GPU architectures with NAMD ⬇️

scientific article published on 01 July 2020

Scalable molecular dynamics with NAMD

scientific article (publication date: December 2005)

Science and Engineering in the Petascale Era.

scientific article

Screening of Water Dipoles Inside Finite-Length Armchair Carbon Nanotubes

scientific article published on April 2005

Secondary and tertiary structure elasticity of titin Z1Z2 and a titin chain model

scientific article

Self-assembly of photosynthetic membranes

scientific article

Separation of photo-induced radical pair in cryptochrome to a functionally critical distance

scientific article

Serum levels of insulin-like growth factor (IGF)-I and IGF binding protein (IGFBP)-1 to -6 and their relationship to bone metabolism in osteoporosis patients

scientific article

Signaling mechanisms of LOV domains: new insights from molecular dynamics studies

scientific article published on July 2013

Simulation of the electric response of DNA translocation through a semiconductor nanopore–capacitor

article

Simulations of membrane tubulation by lattices of amphiphysin N-BAR domains

scientific article published on June 2009

Single-molecule experiments in vitro and in silico

scientific article

Sizing DNA using a nanometer-diameter pore

scientific article

Stability and dynamics of virus capsids described by coarse-grained modeling

scientific article published in December 2006

Stable small quantum dots for synaptic receptor tracking on live neurons

scientific article

Steered Molecular Dynamics Simulation of Unfolding of Myosin VI Proximal Tail Domain

Steered molecular dynamics studies of titin I1 domain unfolding

scientific article

Stereochemical errors and their implications for molecular dynamics simulations

scientific article

Stretching DNA using the electric field in a synthetic nanopore

scientific article published on October 2005

Structural Characterization of λ-Repressor Folding from All-Atom Molecular Dynamics Simulations

scientific article

Structural Determinants of Spectral Tuning in Retinal ProteinsBacteriorhodopsin vs Sensory Rhodopsin II#

article published in 2001

Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments

scientific article

Structural basis for cooperative DNA binding by CAP and lac repressor.

scientific article

Structural changes during the formation of early intermediates in the bacteriorhodopsin photocycle

scientific article

Structural characterization of mRNA-tRNA translocation intermediates

scientific article

Structural determinants of lateral gate opening in the protein translocon

scientific article published in 2007

Structural dynamics of the lac repressor-DNA complex revealed by a multiscale simulation

scientific article

Structural insight into nascent polypeptide chain-mediated translational stalling.

scientific article

Structural insights into cognate versus near-cognate discrimination during decoding

scientific article

Structural insights into how the MIDAS ion stabilizes integrin binding to an RGD peptide under force

scientific article published in November 2004

Structural insights into the functional cycle of the ATPase module of the 26S proteasome

scientific article published on 23 January 2017

Structural mechanism of voltage-dependent gating in an isolated voltage-sensing domain

scientific article

Structural model and excitonic properties of the dimeric RC-LH1-PufX complex from Rhodobacter sphaeroides

scientific article published on February 2009

Structure and functional significance of mechanically unfolded fibronectin type III1 intermediates

scientific article

Structure of Monomeric Yeast and Mammalian Sec61 Complexes Interacting with the Translating Ribosome

scientific article

Structure of the human 26S proteasome at a resolution of 3.9 Å.

scientific article published on 24 June 2016

Structure-based model of the stepping motor of PcrA helicase

scientific article

Substrate recognition and specificity of double-stranded RNA binding proteins

scientific article

Sugar binding and protein conformational changes in lactose permease

scientific article

Sugar transport across lactose permease probed by steered molecular dynamics

scientific article

Symmetry-restrained flexible fitting for symmetric EM maps

scientific article

Synaptotagmin's role in neurotransmitter release likely involves Ca(2+)-induced conformational transition.

scientific article

Ten-microsecond molecular dynamics simulation of a fast-folding WW domain

scientific article published on 13 March 2008

Tertiary and secondary structure elasticity of a six-Ig titin chain

scientific article

The FMO complex in a glycerol-water mixture

scientific article published on 06 June 2013

The Navigation of Birds and Other Animals in the Magnetic Field

scientific article

The Water Permeability and Pore Entrance Structure of Aquaporin-4 Depend on Lipid Bilayer Thickness

scientific article published on July 2016

The allosteric role of the Ca2+ switch in adhesion and elasticity of C-cadherin

scientific article

The effect of correlated bath fluctuations on exciton transfer

scientific article

The mechanism of proton exclusion in aquaporin channels

scientific article published in May 2004

The mechanism of ubihydroquinone oxidation at the Qo-site of the cytochrome bc1 complex

scientific article published on 08 February 2013

The p7 protein of hepatitis C virus forms structurally plastic, minimalist ion channels

scientific article (publication date: 2012)

The quantum physics of photosynthesis

scientific article

The ribosome can discriminate the chirality of amino acids within its peptidyl-transferase center

scientific article published on 27 April 2015

The role of L1 stalk-tRNA interaction in the ribosome elongation cycle

scientific article

The role of molecular modeling in bionanotechnology

scientific article

The roles of pore ring and plug in the SecY protein-conducting channel

scientific article published on 10 November 2008

Theodor Förster: a giant of modern photochemistry

scientific article published in February 2011

Theoretical and computational investigation of flagellin translocation and bacterial flagellum growth

scientific article

Theory and Simulation of the Environmental Effects on FMO Electronic Transitions

scientific article

Theory and simulation of water permeation in aquaporin-1.

scientific article

Three-dimensional architecture of membrane-embedded MscS in the closed conformation

scientific article

Topology representing networks

scientific article (publication date: 1994)

Transport-related structures and processes of the nuclear pore complex studied through molecular dynamics

scientific article

Trimodal Therapy: Combining Hyperthermia with Repurposed Bexarotene and Ultrasound for Treating Liver Cancer.

scientific article

Tunable graphene quantum point contact transistor for DNA detection and characterization

scientific article published on 13 March 2015

Unfolding of titin domains studied by molecular dynamics simulations

scientific article published in January 2002

Using VMD: an introductory tutorial

scientific article

Water and proton conduction through carbon nanotubes as models for biological channels

scientific article

Water-silica force field for simulating nanodevices

scientific article

What causes hyperfluorescence: folding intermediates or conformationally flexible native states?

scientific article

What makes an aquaporin a glycerol channel? A comparative study of AqpZ and GlpF.

scientific article

When light falls in LOV: a quantum mechanical/molecular mechanical study of photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii

scientific article published on July 2005

Zooming in on ATP hydrolysis in F1.

scientific article

xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures

scientific article

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