Concept
Kilocalorie per mole
Publications associées (5)
CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory
Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick
To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...
2019Establishing the Catalytic Mechanism of Human Pancreatic α-Amylase with QM/MM Methods
In this work, we studied the catalytic mechanism of human pancreatic α-amylase (HPA). Our goal was to determine the catalytic mechanism of HPA with atomic detail using computational methods. We demonstrated that the HPA catalytic mechanism consists of two ...
2015Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...
2012Metabolic uncoupling in Saccharomyces cerevisiae
Urs von Stockar, Ian William Marison
Aerobic chemostat cultures of S. cerevisiae were performed at different diln. rates under energy (glucose) limitation or at various extents of energy excess imposed by a N limitation. Energy excess induced metabolic uncoupling under steady-state conditions ...
1995CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory
Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick
To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...
AMER CHEMICAL SOC0