pmx: Automated protein structure and topology generation for alchemical perturbations

Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, +1

Journal of Computational Chemistry

EngineeringProtein AssemblyBiomolecular Structure PredictionStructural BioinformaticsMolecular Biology +16

Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large‐Scale Mutation Scan

Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, +1

Angewandte Chemie International Edition

EngineeringMolecular BiologyProtein Free EnergiesProtein FoldingProtein Thermostability +20

Calculation of Binding Free Energies

Vytautas Gapsys, Servaas Michielssens, Jan Henning Peters, +2

Methods in molecular biology

PhysicsNatural SciencesBinding Free EnergiesComputational ChemistryQuantum Chemistry +2

Molecular Dynamics in Principal Component Space

Servaas Michielssens, Titus S. van Erp, Carsten Kutzner, +2

The Journal of Physical Chemistry B

Principal Component SpaceEngineeringPhysicsMany-body ProblemNatural Sciences +12

A Designed Conformational Shift To Control Protein Binding Specificity

Servaas Michielssens, Jan Henning Peters, David Ban, +9

Angewandte Chemie International Edition

Improved Replica Exchange Method for Native-State Protein Sampling

Samuel L. C. Moors, Servaas Michielssens, Arnout Ceulemans

Journal of Chemical Theory and Computation

Explicit SolventProtein AssemblyProtein FoldingNative-state ProteinNatural Sciences +9

Improving the identification rate of data independent label-free quantitative proteomics experiments on non-model crops: A case study on apple fruit

Kim Buts, Servaas Michielssens, Maarten Hertog, +5

Journal of Proteomics

Proteomic TechnologyFunctional GenomicsMedicineGeneticsApple Fruit +9

Influence of the Nucleobase and Anchimeric Assistance of the Carboxyl Acid Groups in the Hydrolysis of Amino Acid Nucleoside Phosphoramidates

Munmun Maiti, Servaas Michielssens, Natalia Dyubankova, +4

Chemistry - A European Journal

Molecular dynamics study of dipalmitoylphosphatidylcholine lipid layer self-assembly onto a single-walled carbon nanotube

Hongming Wang, Servaas Michielssens, Samuel L. C. Moors, +1

Nano Research

Membrane StructureProteinlipid InteractionMembrane FormationEngineeringBiochemistry +12

Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large‐Scale Mutation Scan

Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, +1

Angewandte Chemie

EngineeringMolecular BiologyProtein Free EnergiesProtein FoldingProtein Thermostability +20