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List of works by Lars V Schäfer

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

scientific article published on February 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).

scientific article published on 10 October 2014

Arginine52 controls the photoisomerization process in photoactive yellow protein

scientific article

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

scientific article

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

scientific article published on 26 March 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

scientific article published on 11 August 2020

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

scientific article published on September 2010

Chromophore protonation state controls photoswitching of the fluoroprotein asFP595

scientific article (publication date: March 2008)

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

scientific article published on 31 December 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

scientific article published on 3 September 2018

Elastic Properties of Photoswitchable Azobenzene Polymers from Molecular Dynamics Simulations

scientific article published on 01 January 2007

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

scientific article published on 05 November 2019

Flooding inGROMACS: Accelerated barrier crossings in molecular dynamics

article

High-concentration protein formulations: How high is high?

scientific article published on 6 July 2017

Hydration Dynamics of a Peripheral Membrane Protein

scientific article

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.

scientific article published on 28 November 2012

Improved Solution-State Properties of Monoclonal Antibodies by Targeted Mutations

scientific article published on 14 November 2017

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

scientific article

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

scientific article

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

scientific article

Mechanistic Basis for Epitope Proofreading in the Peptide-Loading Complex

scientific article published on 28 September 2015

Mechanoenzymatics of titin kinase

scientific article

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

scientific article

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.

scientific article published on 12 August 2015

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

scientific article published on 18 April 2017

Partitioning of Lipids at Domain Boundaries in Model Membranes ⬇️

scientific article published on December 15, 2010

Photodissociation dynamics of SOCl2

scientific article published on 01 January 2005

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

scientific article published on 01 January 2007

Polarizable water model for the coarse-grained MARTINI force field

scientific article

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

scientific article published on 01 February 2020

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

Reconstruction of atomistic details from coarse-grained structures

scientific article published in April 2010

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

scientific article published on June 2016

Solvent effects on ligand binding to a serine protease

scientific article published on 24 January 2017

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

scientific article published on 14 July 2021

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

scientific article published in Scientific Reports

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

scientific article published on 15 May 2015

Structure and mechanism of the reversible photoswitch of a fluorescent protein

scientific article

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

scientific article published on 05 April 2019

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

scientific article published on 18 April 2013

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

scientific article published on 6 June 2011

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

scientific article

Systematic evaluation of bundled SPC water for biomolecular simulations

scientific article published on 15 January 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

scientific article published on 22 August 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

scientific article published in April 2010

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