101 – 150 of 910
- show: 50
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=" "
width=" "
height=" "
allowtransparency="true"
frameborder="0">
</iframe>
- 2021
-
Mark
Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
(
- Contribution to journal › Article
-
Mark
Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
(
- Contribution to journal › Article
-
Mark
Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
(
- Contribution to journal › Article
-
Mark
Structural transitions at electrodes, immersed in simple ionic liquid models
(
- Contribution to journal › Article
-
Mark
Exploring ligand dynamics in protein crystal structures with ensemble refinement
(
- Contribution to journal › Article
-
Mark
QM/MM study of the binding of H2 to MoCu CO dehydrogenase : development and applications of improved H2 van der Waals parameters
(
- Contribution to journal › Article
-
Mark
Integrated bioelectronic proton-gated logic elements utilizing nanoscale patterned Nafion
(
- Contribution to journal › Article
-
Mark
Deep learning for inverse problems in quantum mechanics
(
- Contribution to journal › Article
-
Mark
Electronic isotope shift factors for the Ir 5d76s24F9/2→(odd,J=9/2) line at 247.587 nm
(
- Contribution to journal › Article
-
Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
(
- Contribution to journal › Article
-
Mark
Combustion chemistry of methoxymethanol. Part I : Chemical kinetics of hydrogen-abstraction reactions and the unimolecular reactions of the product [C2H5O2] radicals
(
- Contribution to journal › Article
-
Mark
Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions
(
- Contribution to journal › Article
-
Mark
Can the results of quantum refinement be improved with a continuum-solvation model?
(
- Contribution to journal › Article
-
Mark
Directional shear jamming of frictionless ellipses
(
- Contribution to journal › Article
-
Mark
Virtual cell model for osmotic pressure calculation of charged biomolecules
(
- Contribution to journal › Article
-
Mark
Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase
(
- Contribution to journal › Article
-
Mark
From Attraction to Repulsion to Attraction: Non-Monotonic Temperature Dependence of Polymer-Mediated Interactions in Colloidal Dispersions
(
- Contribution to journal › Article
-
Mark
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
(
- Contribution to journal › Article
-
Mark
PED in 2021 : A major update of the protein ensemble database for intrinsically disordered proteins
(
- Contribution to journal › Article
-
Mark
Molecular dynamics simulations of phosphorylated intrinsically disordered proteins : A force field comparison
(
- Contribution to journal › Article
-
Mark
Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
The effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins
(
- Contribution to journal › Article
-
Mark
Direct Evidence for Reaction between Cellulose and CO2from Nuclear Magnetic Resonance
(
- Contribution to journal › Article
-
Mark
On the Thermodynamic Solvation of Biomolecules in Solution
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Photofunctionality of iron(III) N-heterocyclic carbenes and related d5 transition metal complexes
(
- Contribution to journal › Scientific review
-
Mark
Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments
2021)(
- Thesis › Doctoral thesis (compilation)
-
Mark
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions
(
- Contribution to journal › Article
- 2020
-
Mark
FragHAR : Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
(
- Contribution to journal › Article
-
Mark
N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods
(
- Contribution to journal › Article
-
Mark
Influence of tryptophan mutation on the direct electron transfer of immobilized tobacco peroxidase
(
- Contribution to journal › Article
-
Mark
Accurate Backbone 13C and 15N Chemical Shift Tensors in Galectin-3 Determined by MAS NMR and QM/MM : Details of Structure and Environment Matter
(
- Contribution to journal › Article
-
Mark
Generalized Moment Correction for Long-Ranged Electrostatics
(
- Contribution to journal › Article
-
Mark
Deepening into the nucleation and fission processes of nano-hydrated ammonia clusters - A combined theoretical and experimental study
2020) 31st International Conference on Photonic, Electronic and Atomic Collisions, ICPEAC 2019 In Journal of Physics: Conference Series 1412.(
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Nanoplatelet interactions in the presence of multivalent ions : The effect of overcharging and stability
(
- Contribution to journal › Article
-
Mark
Design and synthesis of photoactive iron n-heterocyclic carbene complexes
(
- Contribution to journal › Scientific review
-
Mark
Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
(
- Contribution to journal › Article
-
Mark
The ANO-R Basis Set
(
- Contribution to journal › Article
-
Mark
Interactions in aqueous salt solutions : Atomistic modelling versus experiment
2020)(
- Thesis › Licentiate thesis
-
Mark
Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies
(
- Contribution to journal › Article
-
Mark
Unifying viscous and inertial regimes of discontinuous shear thickening suspensions
(
- Contribution to journal › Article
-
Mark
Coarse-Grained Modelling of Protein Adsorption
2020)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Cis- and trans molybdenum oxo complexes of a prochiral tetradentate aminophenolate ligand : Synthesis, characterization and oxotransfer activity
(
- Contribution to journal › Article
-
Mark
Photodetector Based on Spontaneously Grown Strongly Coupled MAPbBr3/N-rGO Hybrids Showing Enhanced Performance
(
- Contribution to journal › Article
-
Mark
Structural Characterization of a Series of N5-Ligated MnIV-Oxo Species
(
- Contribution to journal › Article
-
Mark
Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy
(
- Contribution to journal › Article
-
Mark
Crystallization kinetics and the role of equilibrium in carbon capture systems with gas-liquid-solid equilibrium : Case study of AMP in NMP solution
(
- Contribution to journal › Article
-
Mark
New nonlinear optical crystal of rhodamine 590 acid phthalate
(
- Contribution to journal › Article
-
Mark
Electrostatically Driven Structure Formation in Clay Dispersions
2020)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Transition from steady shear to oscillatory shear rheology of dense suspensions
(
- Contribution to journal › Article