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Klaus R. Liedl
University of Innsbruck
Computational chemistryInorganic chemistryChemistryBiochemistryMolecular dynamics
280Publications
35H-index
4,737Citations
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Publications 296
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The relation of surface polarity and conformational preferences is decisive for cell permeability and thus bioavailability of macrocyclic drugs. Here, we employ Grid Inhomogeneous Solvation Theory (GIST) to calculate solvation free energies for a series of six macrocycles in water and chloroform as a measure of passive membrane permeability. We perform accelerated molecular dynamics simulations to capture a diverse structural ensemble in water and chloroform, allowing for a direct profiling of s...
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#2Oliver Janka (Saarland University)
Last. Jörn Bruns (University of Cologne)H-Index: 4
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Borosulfates are compounds analogous to silicates, with heteropolyanionic subunits of vertex-linked (SO 4 )- and (BO 4 )-tetrahedra. In contrast to the immense structural diversity of silicates, the number of borosulfates is yet very limited and the extent of their properties is still unknown. This is particularly true for representatives with phyllosilicate and tectosilicate analogue anionic substructures. Herein, we present Ni[B 2 (SO 4 ) 4 ] and Co[B 2 (SO 4 ) 4 ], two new borosulfates with p...
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#1Radu A. Talmazan (University of Innsbruck)
#2Klaus R. Liedl (University of Innsbruck)H-Index: 35
Last. Maren Podewitz (University of Innsbruck)H-Index: 7
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Ever since the discovery of fullerenes, their mono- and multi-functionalization by exohedral addition chemistry has been a fundamental topic. A few years ago, a topochemically controlled regiospecific difunctionalization of C60 fullerene by anthracene in the solid state was discovered. In the present work, we analyse the mechanism of this unique reaction, where an anthracene molecule is transferred from one C60 mono-adduct to another one, under exclusive formation of equal amounts of C60 and of ...
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: For more than half a century computer simulations were developed and employed to study ensemble properties of a wide variety of atomic and molecular systems with tremendous success. Nowadays, a selection of force-fields is available that describe the interactions in such systems. A key feature of force-fields is an adequate description of the electrostatic potential (ESP). Several force-fields model the ESP via point charges positioned at the atom centers. A major shortcoming of this approach,...
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Enzymatic function and activity of proteases is closely controlled by the pH value. The protonation states of titratable residues in the active site react to changes in the pH value, according to their pKa, and thereby determine the functionality of the enzyme. Knowledge of the titration behavior of these residues is crucial for the development of drugs targeting the active site residues. However, experimental pKa data is scarce, since the systems' size and complexity make determination of these...
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#1Monica L. Fernández-Quintero (University of Innsbruck)H-Index: 1
#2Martin C. Heiss (University of Innsbruck)
Last. Klaus R. Liedl (University of Innsbruck)H-Index: 35
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In the past decade, the relevance of antibodies as therapeutics has increased substantially. Therefore, structural and functional characterization, in particular of the complementarity-determining ...
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#1Sofia Vasilakaki (UoA: National and Kapodistrian University of Athens)H-Index: 3
#2Johannes Kraml (University of Innsbruck)H-Index: 1
Last. George Kokotos (UoA: National and Kapodistrian University of Athens)H-Index: 29
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During biological events, the water molecules associated with the protein are re-oriented to adapt to the new conditions, inducing changes in the system's free energy. The characterization of water structure and thermodynamics may facilitate the prediction of certain biological events, such as the binding of a ligand and the membrane-associated parts of a protein. In this computational study, we calculated the hydration thermodynamics of cytosolic phospholipase A2 group IV (GIVA cPLA2) to study ...
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#1Monica L. Fernández-Quintero (University of Innsbruck)H-Index: 1
#2Clarissa A. Seidler (University of Innsbruck)
Last. Klaus R. Liedl (University of Innsbruck)H-Index: 35
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We investigated T-cell receptor variable β chains binding to the superantigen staphylococcal enterotoxin C3 (SEC 3) with structure information in different stages of affinity maturation. Metadynamics in combination with molecular dynamics simulations allow to access the micro-to-millisecond timescale and reveal a strong effect of energetically significant mutations on the flexibility of the antigen-binding site. The observed changes in dynamics of the complementarity determining region (CDR) loo...
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#1Leonardo Henrique Franca de Lima (UFSJ: Universidade Federal de São João del-Rei)H-Index: 1
Last. Klaus R. LiedlH-Index: 35
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β-glucosidases (EC 3.2.1.21) have been described as essential to second-generation biofuel production. They act in the last step of the lignocellulosic saccharification, cleaving the β-1,4 ...
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The use of fragments to biophysically characterize a protein binding pocket and determine the strengths of certain interactions is a computationally and experimentally commonly applied approach. Almost all drug like molecules contain at least one aromatic moiety forming stacking interactions in the binding pocket. In computational drug design, the strength of stacking and the resulting optimization of the aromatic core or moiety is usually calculated using high level quantum mechanical approache...
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