Results 1 to 10 of about 15,544 (215)

Binding of SARS-CoV Covalent Non-Covalent Inhibitors to the SARS-CoV-2 Papain-Like Protease and Ovarian Tumor Domain Deubiquitinases

Biomolecules, 2021
The urgent need for novel and effective drugs against the SARS-CoV-2 coronavirus pandemic has stimulated research worldwide. The Papain-like protease (PLpro), which is essential for viral replication, shares a similar active site structural architecture ...
Dakshinamurthy Sivakumar, Matthias Stein
doaj   +1 more source

Mononuclear manganese complexes as hydrogen evolving catalysts

Frontiers in Chemistry, 2022
Molecular hydrogen (H2) is one of the pillars of future non-fossil energy supply. In the quest for alternative, non-precious metal catalysts for hydrogen generation to replace platinum, biological systems such as the enzyme hydrogenase serve as a ...
Vishakha Kaim, Meenakshi Joshi, Matthias Stein, Sandeep Kaur-Ghumaan   +3 more
doaj   +1 more source

Solid Phase and Stability Investigation of a Co-Crystal in the l-Valine/l-Leucine System

Crystals, 2023
Some amino acid systems are known to exhibit solid solution and/or co-crystal behavior upon crystallization, which significantly affects their phase diagrams and complicates the design of their purification processes. Such behaviors are observed in the l-
Vico Tenberg, Matthias Stein, Heike Lorenz   +2 more
doaj   +1 more source

Mechanism of Diiron Hydrogenase Complexes Controlled by Nature of Bridging Dithiolate Ligand

ChemistryOpen, 2022
Bio‐inorganic complexes inspired by hydrogenase enzymes are designed to catalyze the hydrogen evolution reaction (HER). A series of new diiron hydrogenase mimic complexes with one or two terminal tris(4‐methoxyphenyl)phosphine and different μ‐bridging ...
Dr. Mookan Natarajan, Naveen Kumar, Dr. Meenakshi Joshi, Prof. Dr. Matthias Stein, Dr. Sandeep Kaur‐Ghumaan   +4 more
doaj   +1 more source

Molecular Dynamics Simulations: Advances and Applications

Molecules, 2022
Molecular dynamics (MD) simulations have led to great advances in many scientific disciplines, such as chemical physics, materials science, and biophysics [...]
Hugo A. L. Filipe, Luís M. S. Loura
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Targeting N-Terminal Human Maltase-Glucoamylase to Unravel Possible Inhibitors Using Molecular Docking, Molecular Dynamics Simulations, and Adaptive Steered Molecular Dynamics Simulations

Frontiers in Chemistry, 2021
There are multiple drugs for the treatment of type 2 diabetes, including traditional sulfonylureas biguanides, glinides, thiazolidinediones, α-glucosidase inhibitors, glucagon-like peptide-1 (GLP-1) receptor agonists, dipeptidyl peptidase IV (DPP-4 ...
Shitao Zhang, Yi Wang, Lu Han, Xueqi Fu, Song Wang, Wannan Li, Weiwei Han   +6 more
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Molecular Dynamics Simulations of Deformable Viral Capsomers

Viruses, 2023
Most coarse-grained models of individual capsomers associated with viruses employ rigid building blocks that do not exhibit shape adaptation during self-assembly.
Lauren B. Nilsson, Fanbo Sun, J. C. S. Kadupitiya, Vikram Jadhao   +3 more
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Computational Studies on the Inhibitor Selectivity of Human JAMM Deubiquitinylases Rpn11 and CSN5

Frontiers in Chemistry, 2018
Deubiquitinylases (DUBs) are highly specialized enzymes which are responsible for removal of covalently attached ubiquitin(s) from the targeted proteins. DUBs play an important role in maintaining the protein homeodynamics. Recently, DUBs have emerged as
Vikash Kumar, Vikash Kumar, Michael Naumann, Matthias Stein   +3 more
doaj   +1 more source

Crossing the Boundaries within Computational Chemistry: From Molecular Dynamics to Cheminformatics and back

CHIMIA, 2014
The research in the group for computational chemistry at the ETH Zurich focuses on the development of methods and software for classical molecular dynamics simulations and cheminformatics, and their application to biological and chemical ...
Sereina Riniker
doaj   +1 more source

Computational Design of Nanobody Binding to Cortisol to Improve Their Binding Affinity Using Molecular Docking and Molecular Dynamics Simulations

Indonesian Journal of Chemistry, 2022
Currently, nanobody binding cortisol has been deposited in the database. Unfortunately, the affinity is still in micromolar order. Substituting hydrophobic residues in the binding pocket and utilizing CDR2 and CDR3 is the strategy to improve the affinity.
Umi Baroroh, Nur Asni Setiani, Irma Mardiah, Dewi Astriany, Muhammad Yusuf   +4 more
doaj   +1 more source