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- 2024
-
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
(2024)
In Journal of Chemical Physics
160(8).
- Contribution to journal › Article
-
A comprehensive exploration of structural and electronic properties of molybdenum clusters
(2024)
In APL Materials
12(3).
- Contribution to journal › Article
-
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
(2024)
In Journal of Chemical Information and Modeling
64(15).
p.6105-6114
- Contribution to journal › Article
-
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
(2024)
In Journal of Chemical Theory and Computation
20(3).
p.1423-1433
- Contribution to journal › Article
-
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
(2024)
In Molecular Pharmaceutics
21(8).
p.4082-4097
- Contribution to journal › Article
-
Exploring the Functional Landscape of the p53 Regulatory Domain : The Stabilizing Role of Post-Translational Modifications
(2024)
In Journal of Chemical Theory and Computation
20(14).
p.5842-5853
- Contribution to journal › Article
-
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
(2024)
In Physical Chemistry Chemical Physics
26(29).
p.19921-19933
- Contribution to journal › Article
-
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
(2024)
In The Journal of Physical Chemistry Letters
15(32).
p.8326-8333
- Contribution to journal › Article
-
A multi-scale numerical approach to study monoclonal antibodies in solution
(2024)
In APL Bioengineering
8(1).
- Contribution to journal › Article
-
Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
(2024)
In Proceedings of the National Academy of Sciences of the United States of America
121(2).
- Contribution to journal › Article
- 2023
-
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
(2023)
In The Journal of chemical physics
159(11).
- Contribution to journal › Article
-
From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
(2023)
In Methods in Enzymology
678.
p.299-330
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
(2023)
In Analytical Chemistry
95(41).
p.15286-15292
- Contribution to journal › Article
-
Phase transitions of ionic fluids in nanoporous electrodes
(2023)
In European Physical Journal E
46(10).
- Contribution to journal › Article
-
Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
(2023)
In Langmuir : the ACS journal of surfaces and colloids
39(22).
p.7694-7706
- Contribution to journal › Article
-
Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
(2023)
In Langmuir : the ACS journal of surfaces and colloids
39(42).
p.15014-15021
- Contribution to journal › Article
-
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(2023)
In Electrochimica Acta
437.
- Contribution to journal › Article
-
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(2023)
In Journal of Chemical Theory and Computation
19(20).
p.6933-6991
- Contribution to journal › Article
-
Salt Effects on Caffeine across Concentration Regimes
(2023)
In Journal of Physical Chemistry B
127(48).
p.10253-10265
- Contribution to journal › Article
-
Anisotropic protein-protein interactions in dilute and concentrated solutions
(2023)
In Journal of Colloid and Interface Science
629.
p.794-804
- Contribution to journal › Article
-
Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
(2023)
In Molecular Pharmaceutics
20(6).
p.2951-2965
- Contribution to journal › Article
- 2022
-
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(2022)
In Solid State Phenomena
338.
p.123-128
- Contribution to journal › Article
-
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(2022)
In Frontiers in Chemistry
10.
- Contribution to journal › Article
-
A program system for self-consistent embedded potentials for ionic crystals
(2022)
In Chemical Physics
562.
- Contribution to journal › Article
-
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
(2022)
In Methods in Enzymology
677.
p.457-478
- Chapter in Book/Report/Conference proceeding › Book chapter
-
Benchmarking ANO-R basis set for multiconfigurational calculations
(2022)
In Electronic Structure
4(1).
- Contribution to journal › Article
-
Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
(2022)
In International Journal of Biological Macromolecules
211.
p.592-615
- Contribution to journal › Article
-
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
(2022)
In Frontiers in Molecular Biosciences
9.
- Contribution to journal › Article
-
Interactions between conducting surfaces in salt solutions
(2022)
In Soft Matter
18(8).
p.1636-1643
- Contribution to journal › Article
-
Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
(2022)
In Journal of Chemical Theory and Computation
18(6).
p.3766-3780
- Contribution to journal › Article
-
Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer
(2022)
In Physical Chemistry Chemical Physics
24(41).
p.25588-25601
- Contribution to journal › Article
-
A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
(2022)
In Physical Chemistry Chemical Physics
24(6).
p.3647-3654
- Contribution to journal › Article
-
Electronic polarization effects on membrane translocation of anti-cancer drugs
(2022)
In Physical Chemistry Chemical Physics
24(20).
p.12281-12292
- Contribution to journal › Article
-
Anion-cation contrast of small molecule solvation in salt solutions
(2022)
In Physical Chemistry Chemical Physics
24(5).
p.3238-3249
- Contribution to journal › Article
-
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
(2022)
In Journal of the American Chemical Society
144(7).
p.2921-2932
- Contribution to journal › Article
-
Conformation- and phosphorylation-dependent electron tunnelling across self-assembled monolayers of tau peptides
(2022)
In Journal of Colloid and Interface Science
606.
p.2038-2050
- Contribution to journal › Article
-
Self-Interactions of Two Monoclonal Antibodies : Small-Angle X-ray Scattering, Light Scattering, and Coarse-Grained Modeling
(2022)
In Molecular Pharmaceutics
19(2).
p.508-519
- Contribution to journal › Article
- 2021
-
From Attraction to Repulsion to Attraction: Non-Monotonic Temperature Dependence of Polymer-Mediated Interactions in Colloidal Dispersions
(2021)
In ACS Nanoscience AU
1(1).
p.69-80
- Contribution to journal › Article
-
Building polymer-like clusters from colloidal particles with isotropic interactions, in aqueous solution
(2021)
In Journal of Colloid and Interface Science
581.
p.669-681
- Contribution to journal › Article
-
Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
(2021)
In Biomacromolecules
22(4).
p.1532-1544
- Contribution to journal › Article
-
The effect of multisite phosphorylation on the conformational properties of intrinsically disordered proteins
(2021)
In International Journal of Molecular Sciences
22(20).
- Contribution to journal › Article
-
Molecular dynamics simulations of phosphorylated intrinsically disordered proteins : A force field comparison
(2021)
In International Journal of Molecular Sciences
22(18).
- Contribution to journal › Article
-
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
(2021)
In Journal of Chemical Theory and Computation
17(10).
p.6634-6646
- Contribution to journal › Article
-
The Effects of Chain Length on the Structural Properties of Intrinsically Disordered Proteins in Concentrated Solutions
(2021)
In Journal of Physical Chemistry B
124(52).
p.11843-11853
- Contribution to journal › Article
-
Overcharging and Free Energy Barriers for Equally Charged Surfaces Immersed in Salt Solutions
(2021)
In Langmuir
37(49).
p.14360-14368
- Contribution to journal › Article
-
Self-Diffusive Properties of the Intrinsically Disordered Protein Histatin 5 and the Impact of Crowding Thereon : A Combined Neutron Spectroscopy and Molecular Dynamics Simulation Study
(2021)
In Journal of Physical Chemistry B
- Contribution to journal › Article
-
Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
(2021)
In Fluid Phase Equilibria
540.
- Contribution to journal › Article
-
Structural transitions at electrodes, immersed in simple ionic liquid models
(2021)
In Soft Matter
17(14).
p.3876-3885
- Contribution to journal › Article
-
Polymer-Like Self-Assembled Structures from Particles with Isotropic Interactions : Dependence upon the Range of the Attraction
(2021)
In Langmuir
37.
p.6052-6061
- Contribution to journal › Article
-
Phase Transitions of Oppositely Charged Colloidal Particles Driven by Alternating Current Electric Field
(2021)
In ACS Nano
15(2).
p.2363-2373
- Contribution to journal › Article