Computational Chemistry
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- 2019
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Mark
Temperature Dependence of Intrinsically Disordered Proteins in Simulations : What are We Missing?
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- Contribution to journal › Article
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Mark
Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data
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- Contribution to journal › Article
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Mark
Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions
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- Contribution to journal › Article
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Mark
Extremely large differences in DFT energies for nitrogenase models
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- Contribution to journal › Article
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Mark
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects
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- Contribution to journal › Article
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Mark
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand Binding
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- Contribution to journal › Article
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Mark
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases
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- Contribution to journal › Article
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Mark
Evaluation of the Tactoid Formation in Clay Systems
2019)(
- Thesis › Licentiate thesis
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Mark
Trapping of Gas Bubbles in Water at a Finite Distance below a Water-Solid Interface
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- Contribution to journal › Article
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Mark
Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations
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- Contribution to journal › Article