Lista de obras - Lars V Schäfer - Dominio Público Uruguay

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

artículo científico publicado en 2017

Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields

scientific article published on 08 May 2018

An annular lipid belt is essential for allosteric coupling and viral inhibition of the antigen translocation complex TAP (transporter associated with antigen processing).

artículo científico publicado en 2014

Arginine52 controls the photoisomerization process in photoactive yellow protein

artículo científico publicado en 2008

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

artículo científico publicado en 2015

Atomistic Mechanism of Large-Scale Conformational Transition in a Heterodimeric ABC Exporter

artículo científico publicado en 2018

Atomistic characterization of collective protein-water-membrane dynamics

scientific article published on 01 July 2019

Atomistic structure and dynamics of the human MHC-I peptide-loading complex

artículo científico publicado en 2020

Cholesterol in bilayers with PUFA chains: doping with DMPC or POPC results in sterol reorientation and membrane-domain formation

artículo científico publicado en 2010

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

artículo científico publicado en 2008

Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields

artículo científico publicado en 2020

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations

scientific article published on 05 April 2011

Donor-Site-Directed Rational Assembly of Heteroleptic cis-[Pd L L' ] Coordination Cages from Picolyl Ligands

artículo científico publicado en 2018

Elastic Properties of Photoswitchable Azobenzene Polymers from Molecular Dynamics Simulations

artículo científico publicado en 2007

Fast Microsecond Dynamics of the Protein-Water Network in the Active Site of Human Carbonic Anhydrase II Studied by Solid-State NMR Spectroscopy

artículo científico publicado en 2019

Flooding inGROMACS: Accelerated barrier crossings in molecular dynamics

article

High-concentration protein formulations: How high is high?

artículo científico publicado en 2017

Hydration Dynamics of a Peripheral Membrane Protein

artículo científico publicado en 2016

Hydration-mediated stiffening of collective membrane dynamics by cholesterol

scientific article published on 01 May 2019

Improved Parameters for the Martini Coarse-Grained Protein Force Field.

artículo científico publicado en 2012

Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations

artículo científico publicado en 2017

In vivo trp scanning of the small multidrug resistance protein EmrE confirms 3D structure models'.

artículo científico publicado en 2013

Influence of hydrophobic mismatch and amino acid composition on the lateral diffusion of transmembrane peptides

artículo científico publicado en 2010

Lipid packing drives the segregation of transmembrane helices into disordered lipid domains in model membranes

artículo científico publicado en 2011

Mechanistic Basis for Epitope Proofreading in the Peptide-Loading Complex

artículo científico publicado en 2015

Mechanoenzymatics of titin kinase

artículo científico publicado en 2008

Mixing MARTINI: electrostatic coupling in hybrid atomistic-coarse-grained biomolecular simulations

article published in 2013

Molecular Mechanism of ATP Hydrolysis in an ABC Transporter

Molecular mechanism of peptide editing in the tapasin-MHC I complex

artículo científico publicado en 2016

Narrowing the gap between experimental and computational determination of methyl group dynamics in proteins

article

On Obtaining Boltzmann-Distributed Configurational Ensembles from Expanded Ensemble Simulations with Fast State Mixing

scientific article published on 22 April 2019

On Using Atomistic Solvent Layers in Hybrid All-Atom/Coarse-Grained Molecular Dynamics Simulations.

artículo científico publicado en 2015

Partial Dissociation of Truncated Peptides Influences the Structural Dynamics of the MHCI Binding Groove

artículo científico publicado en 2017

Partitioning of Lipids at Domain Boundaries in Model Membranes ⬇️

artículo científico publicado el 15 de diciembre de 2010

Photodissociation dynamics of SOCl2

artículo científico publicado en 2005

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

artículo científico publicado en 2007

Polarizable water model for the coarse-grained MARTINI force field

artículo científico publicado en 2010

Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers

artículo científico publicado en 2020

Recoil velocity-dependent spin–orbit state distribution of chlorine photofragments

Reconstruction of atomistic details from coarse-grained structures

artículo científico publicado en 2010

Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F.

artículo científico publicado en 2016

Solvent effects on ligand binding to a serine protease

artículo científico publicado en 2017

Spectrally Resolved Estimation of Water Entropy in the Active Site of Human Carbonic Anhydrase II

artículo científico publicado en 2021

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

artículo científico publicado en 2018

Structure and Dynamics of Phospholipid Nanodiscs from All-Atom and Coarse-Grained Simulations

artículo científico publicado en 2015

Structure and mechanism of the reversible photoswitch of a fluorescent protein

artículo científico publicado en 2005

Structure of a Therapeutic Full-Length Anti-NPRA IgG4 Antibody: Dissecting Conformational Diversity

artículo científico publicado en 2019

Substrate-induced conformational changes in the S-component ThiT from an energy coupling factor transporter

artículo científico publicado en 2013

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

artículo científico publicado en 2011

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

artículo científico publicado en 2016

Systematic evaluation of bundled SPC water for biomolecular simulations

artículo científico publicado en 2015

The extracellular gate shapes the energy profile of an ABC exporter

scientific article published on 21 May 2019

Transmembrane helices can induce domain formation in crowded model membranes

artículo científico publicado en 2011

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

Understanding the dynamics behind the photoisomerization of a light-driven fluorene molecular rotary motor

artículo científico publicado en 2010

Lista de obras de Lars V Schäfer

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions

Accurate Methyl Group Dynamics in Protein Simulations with AMBER Force Fields

An annular lipid belt is essential for allosteric coupling and viral inhibition of the antigen translocation complex TAP (transporter associated with antigen processing).

Arginine52 controls the photoisomerization process in photoactive yellow protein

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

Atomistic Mechanism of Large-Scale Conformational Transition in a Heterodimeric ABC Exporter

Atomistic characterization of collective protein-water-membrane dynamics

Atomistic structure and dynamics of the human MHC-I peptide-loading complex

Cholesterol in bilayers with PUFA chains: doping with DMPC or POPC results in sterol reorientation and membrane-domain formation

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

Conformational Preferences of an Intrinsically Disordered Protein Domain: A Case Study for Modern Force Fields

Determining equilibrium constants for dimerization reactions from molecular dynamics simulations

Donor-Site-Directed Rational Assembly of Heteroleptic cis-[Pd L L' ] Coordination Cages from Picolyl Ligands

Elastic Properties of Photoswitchable Azobenzene Polymers from Molecular Dynamics Simulations

Fast Microsecond Dynamics of the Protein-Water Network in the Active Site of Human Carbonic Anhydrase II Studied by Solid-State NMR Spectroscopy

Flooding inGROMACS: Accelerated barrier crossings in molecular dynamics

High-concentration protein formulations: How high is high?

Hydration Dynamics of a Peripheral Membrane Protein

Hydration-mediated stiffening of collective membrane dynamics by cholesterol

Improved Parameters for the Martini Coarse-Grained Protein Force Field.

Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations

In vivo trp scanning of the small multidrug resistance protein EmrE confirms 3D structure models'.

Influence of hydrophobic mismatch and amino acid composition on the lateral diffusion of transmembrane peptides

Lipid packing drives the segregation of transmembrane helices into disordered lipid domains in model membranes

Mechanistic Basis for Epitope Proofreading in the Peptide-Loading Complex

Mechanoenzymatics of titin kinase

Mixing MARTINI: electrostatic coupling in hybrid atomistic-coarse-grained biomolecular simulations

Molecular Mechanism of ATP Hydrolysis in an ABC Transporter

Molecular mechanism of peptide editing in the tapasin-MHC I complex

Narrowing the gap between experimental and computational determination of methyl group dynamics in proteins

On Obtaining Boltzmann-Distributed Configurational Ensembles from Expanded Ensemble Simulations with Fast State Mixing

On Using Atomistic Solvent Layers in Hybrid All-Atom/Coarse-Grained Molecular Dynamics Simulations.

Partial Dissociation of Truncated Peptides Influences the Structural Dynamics of the MHCI Binding Groove

Partitioning of Lipids at Domain Boundaries in Model Membranes ⬇️

Photodissociation dynamics of SOCl2

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

Polarizable water model for the coarse-grained MARTINI force field

Predicting NMR relaxation of proteins from molecular dynamics simulations with accurate methyl rotation barriers

Recoil velocity-dependent spin–orbit state distribution of chlorine photofragments

Reconstruction of atomistic details from coarse-grained structures

Release of Entropic Spring Reveals Conformational Coupling Mechanism in the ABC Transporter BtuCD-F.

Solvent effects on ligand binding to a serine protease

Spectrally Resolved Estimation of Water Entropy in the Active Site of Human Carbonic Anhydrase II

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

Structure and Dynamics of Phospholipid Nanodiscs from All-Atom and Coarse-Grained Simulations

Structure and mechanism of the reversible photoswitch of a fluorescent protein

Structure of a Therapeutic Full-Length Anti-NPRA IgG4 Antibody: Dissecting Conformational Diversity

Substrate-induced conformational changes in the S-component ThiT from an energy coupling factor transporter

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

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

Systematic evaluation of bundled SPC water for biomolecular simulations

The extracellular gate shapes the energy profile of an ABC exporter

Transmembrane helices can induce domain formation in crowded model membranes

Ultrafast Deactivation Channel for Thymine Dimerization

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

Understanding the dynamics behind the photoisomerization of a light-driven fluorene molecular rotary motor