A full structural assignment of the neutral, protonated, and deprotonated histidine
conformers in the gas phase is presented. A total of 3024 unique trial structures were …

Histidine (His) residues in proteins can attain three different protonation states at normal pH.
This constitutes a prominent problem when adding protons to a protein crystal structure, eg …

The low-lying conformers of the dipeptides HisGly and GlyHis, and of their sodium cation
complexes, have been studied with a combination of Monte Carlo search with the Amber …

Bacteriochlorophyll–histidine complexes are ubiquitous in nature and are essential
structural motifs supporting the conversion of solar energy into chemically useful compounds …

Computational investigations of spectroscopic observables can help many experimental
studies and provide an important venue for the structural investigations of proteins. Here we …

The conformational landscape of three FK506-related drugs with disparate inhibition
constants is determined in bulk solution using a replica exchange simulation method with …

EPSP synthase (EPSPS) catalyzes the addition of shikimate-3-phosphate (S3P) and
phosphoenolpyruvate (PEP) to form a tetrahedral intermediate (TI) that is converted to 5 …

Multiple Sclerosis (MS) is a highly invalidating autoimmune disease of the Central Nervous
System, leading to progressive paralysis and, sometimes, to premature death. One of the …

Protonation processes are ubiquitous in various biochemical reactions such as the water-
oxidizing reaction in photosystem II and detoxications of active oxygen species in Mn …

Textová část práce je členěna do šesti logických celků/kapitol. Ve druhé kapitole student
podává základní informace o proteinech, které jsou nezbytné pro pochopení kontextu …