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- 2024
-
Mark
Modeling Photofunctional Transition Metal Complexes
2024)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Grain boundary embrittlement due to phosphorus in tungsten : An atomistic approach
2024)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
(
- Contribution to journal › Article
- 2023
-
Mark
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
(
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Mark
Stability and structural evolution of double-stranded DNA molecules under high pressures : A molecular dynamics study
(
- Contribution to journal › Article
-
Mark
Computational investigation of aphid odorant receptor structure and binding function
(
- Contribution to journal › Article
-
Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(
- Contribution to journal › Article
-
Mark
Skin, soap, and spaghetti : Investigations of co-existing solid and liquid phases in organic materials using solid-state NMR with dynamics-based spectral editing
(
- Contribution to journal › Article
-
Mark
Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
- 2022
-
Mark
Molecular dynamics-based characterisation of early oxide in Fe/Cr alloys
(
- Contribution to journal › Article
-
Mark
Molecular dynamic modelling of the combined influence from strain rate and temperature at tensile loading of nanosized single crystal Cu beams
(
- Contribution to journal › Article
-
Mark
The role of water coordination in the pH-dependent gating of hAQP10
(
- Contribution to journal › Article
- 2021
-
Mark
General Trends in Core-Shell Preferences for Bimetallic Nanoparticles
(
- Contribution to journal › Article
-
Mark
Benzimidazole–galactosides bind selectively to the Galectin-8 N-Terminal domain : Structure-based design and optimisation
(
- Contribution to journal › Article
-
Mark
Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Interplay of lipid and surfactant : Impact on nanoparticle structure
(
- Contribution to journal › Article
-
Mark
Simulation of nanometric cutting using molecular dynamics
2021) In Procedia CIRP(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Sintering mechanisms of core@shell metal@metal-oxide nanoparticles
2021) International Conference on Advances in Functional Materials(
- Contribution to conference › Abstract
-
Mark
Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Modeled 3D-Structures of Proteobacterial Transglycosylases from Glycoside Hydrolase Family 17 Give Insight in Ligand Interactions Explaining Differences in Transglycosylation Products
(
- Contribution to journal › Article
-
Mark
On the Thermodynamic Solvation of Biomolecules in Solution
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Fast Intrinsic Emission Quenching in Cs4PbBr6 Nanocrystals
(
- Contribution to journal › Article
- 2020
-
Mark
Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy
(
- Contribution to journal › Article
-
Mark
Effect of membrane composition on DivIVA-membrane interaction
(
- Contribution to journal › Article
-
Mark
Local structure and magnetism of Fe2O3 maghemite nanocrystals : The role of crystal dimension
(
- Contribution to journal › Article
- 2019
-
Mark
Assessing molecular simulation for the analysis of lipid monolayer reflectometry
(
- Contribution to journal › Article
-
Mark
Investigations of Anisotropic Flow Using Multiparticle Azimuthal Correlations in pp, p-Pb, Xe-Xe, and Pb-Pb Collisions at the LHC
(
- Contribution to journal › Article
- 2018
-
Mark
On the Calculation of SAXS Profiles of Folded and Intrinsically Disordered Proteins from Computer Simulations
(
- Contribution to journal › Article
-
Mark
An insight into molecular motions and phase composition of gliadin/glutenin glycerol blends studied by 13C solid-state and 1H time-domain NMR
(
- Contribution to journal › Article
-
Mark
Immunoinformatics based vaccine design for zea M 1 pollen allergen
(
- Contribution to journal › Article
-
Mark
G-score : A function to solve the puzzle of modeling the protonation states of β-secretase binding pocket
(
- Contribution to journal › Article
-
Mark
QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
2018)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Structural insights of RmXyn10A – A prebiotic-producing GH10 xylanase with a non-conserved aglycone binding region
(
- Contribution to journal › Article
-
Mark
Capturing nanoscale effects by peridynamics
(
- Contribution to journal › Article
- 2017
-
Mark
Inhibition of Snake Venom Metalloproteinase by β-Lactoglobulin Peptide from Buffalo (Bubalus bubalis) Colostrum
(
- Contribution to journal › Article
-
Mark
Simulating nanoindentation of thin Cu films using molecular dynamics and peridynamics
2017) 8th International Conference on MATERIALS STRUCTURE & MICROMECHANICS OF FRACTURE In Solid State Phenomena 258 SSP. p.25-28(
- Contribution to journal › Article
- 2016
-
Mark
Size dependence of the Poisson's ratio in single-crystal fcc copper nanobeams
(
- Contribution to journal › Article
-
Mark
Major Intrinsic Proteins - Structure, function, interactions
2016)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Influence of surface roughening on indentation behavior of thin copper coatings using a molecular dynamics approach
(
- Contribution to journal › Article
-
Mark
Computational study of pH-dependent oligomerization and ligand binding in Alt a 1, a highly allergenic protein with a unique fold
(
- Contribution to journal › Article
-
Mark
Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics
(
- Contribution to journal › Article
-
Mark
Stress and displacement configurations in the vicinity of a void in a nanometer copper strip
(
- Contribution to journal › Article
-
Mark
Indentation of thin copper film using molecular dynamics and peridynamics
(
- Contribution to journal › Article
-
Mark
Heterozygous PINK1 p.G411S mutation increases risk for Parkinson's disease (PD)
2016) 20th International Congress of Parkinson's Disease and Movement Disorders In Movement Disorders 31(Suppl. S2). p.282-282(
- Contribution to journal › Published meeting abstract
- 2015
-
Mark
The mechanism of cellulose solubilization by urea studied by molecular simulation
(
- Contribution to journal › Article
-
Mark
Influence of the crystallographic orientation and thickness of thin copper coatings during nanoindentation
(
- Contribution to journal › Article
-
Mark
MOLSIM: A modular molecular simulation software.
(
- Contribution to journal › Article
- 2014
-
Mark
Nanoindentation of thin copper coatings
2014) 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7) 592-593. p.417-420(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Stress analysis of highly constrained copper strips with through crack shaped voids using molecular dynamics
2014) 7th International Conference on Materials Structure and Micromechanics of Fracture (MSMF 7) 592-593. p.43-46(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
- 2013
-
Mark
NMR Studies of Nonionic Surfactants
(
- Contribution to journal › Scientific review