A5047492319- Crystallography and molecular interactions
- Protein Structure and Dynamics
- Molecular Junctions and Nanostructures
- Neonatal Health and Biochemistry
- Computational Drug Discovery Methods
- Carbon dioxide utilization in catalysis
- Erythrocyte Function and Pathophysiology
- Fluorine in Organic Chemistry
- Congenital Diaphragmatic Hernia Studies
- Force Microscopy Techniques and Applications
- Coordination Chemistry and Organometallics
- Metabolism and Genetic Disorders
- Hyperglycemia and glycemic control in critically ill and hospitalized patients
- Advanced Chemical Physics Studies
- Synthesis and characterization of novel inorganic/organometallic compounds
- Quasicrystal Structures and Properties
University of Concepción
2020-2025
We introduce the general mathematical framework of variational Hirshfeld partitioning, wherein best possible approximation to a molecule's electron density is obtained by minimizing
Significance Mechanism of the loss activity most severe patient-derived mutants glucose-6-phosphate dehydrogenase (G6PD) deficiency has remained elusive despite availability G6PD structures for decades. Structural and biophysical investigations have revealed a common mechanism dynamics how these mutations hinder substrate-binding site, reducing enzymatic activity. These are triggered by long-distance propagation structural defects at dimer interface binding site noncatalytic cofactor....
Non-covalent interactions govern many chemical and biological phenomena are crucial in protein-protein interactions, enzyme catalysis, DNA folding. The size of these macromolecules their various conformations demand computational inexpensive force fields that can accurately mimic the quantum nature atomic non-covalent interactions. Accurate fields, coupled with increasingly longer molecular dynamics (MD) simulations, may empower us to predict conformational changes associated biochemical...
Noncovalent interactions govern many chemical and biological phenomena are crucial in protein–protein interactions, enzyme catalysis, DNA folding. The size of these macromolecules their various conformations demand computationally inexpensive force fields that can accurately mimic the quantum nature atomic noncovalent interactions. Accurate fields, coupled with increasingly longer molecular dynamics simulations, may empower us to predict conformational changes associated biochemical function...
Binding affinity prediction by means of computer simulation has been increasingly incorporated in drug discovery projects. Its wide application, however, is limited the accuracy free energy calculations. The main error sources are force fields used to describe molecular interactions and incomplete sampling configurational space. Organic host–guest systems have address field quality because they share similar found ligands receptors, their rigidity facilitates sampling. Here, we test binding...
Oxidative stress caused by infection, medication, food, and imbalance of metabolic cycles damages DNA organelles, which may lead to cancer, blood disorders, other serious diseases. Glucose‐6‐phosphate dehydrogenase (G6PD) is the rate‐limiting enzyme in pentose phosphate pathway, essential for nucleotide, fatty acid, cholesterol, hormone synthesis. In addition those roles, G6PD reduces NADP + NADPH, crucial reducing reactive oxygen species. Dysfunction increases susceptibility oxidative...
Binding affinity prediction by means of computer simulation has been increasingly incorporated in drug discovery projects. Its wide application, however, is limited the accuracy free energy calculations. The main error sources are force fields used to describe molecular interactions and incomplete sampling configurational space. Organic host-guest systems have address field quality because they share similar found ligands receptors, their rigidity facilitates sampling. Here, we test binding...