A5046676481- Protein Structure and Dynamics
- ATP Synthase and ATPases Research
- Click Chemistry and Applications
- Cardiomyopathy and Myosin Studies
- Computational Drug Discovery Methods
- Fuel Cells and Related Materials
- Photoreceptor and optogenetics research
- Lipid Membrane Structure and Behavior
- Mitochondrial Function and Pathology
- Synthesis and Reactions of Organic Compounds
- Metal-Organic Frameworks: Synthesis and Applications
- Biofield Effects and Biophysics
- HER2/EGFR in Cancer Research
- Synthesis and biological activity
- RNA Interference and Gene Delivery
- Peptidase Inhibition and Analysis
- Electrochemical Analysis and Applications
- Enzyme Catalysis and Immobilization
- Machine Learning in Materials Science
- Genetics, Bioinformatics, and Biomedical Research
- Biological Research and Disease Studies
- Advanced Electron Microscopy Techniques and Applications
- Enzyme Structure and Function
- Monoclonal and Polyclonal Antibodies Research
- Photosynthetic Processes and Mechanisms
University of Southern California
2020-2025
Stanford University
2024-2025
Southern California University for Professional Studies
2024
Electrically conductive metal–organic frameworks (MOFs) are a class of materials with emergent applications in fields such as electrocatalysis, electrochemical energy storage, and chemiresistive sensors due to their unique combination porosity conductivity. However, the structural complexity versatility, rational design MOFs is still challenging, which limits further development applications. To overcome this limitation, we established database 224 MOFs, covering all reported far know,...
Although computational enzyme design is of great importance, the advances utilizing physics-based approaches have been slow, and further progress urgently needed. One promising direction using machine learning, but such strategies not established as effective tools for predicting catalytic power enzymes. Here, we show that statistical energy inferred from homologous sequences with maximum entropy (MaxEnt) principle significantly correlates catalysis stability at active site region more...
The treatment of SARS-CoV-2 can be accomplished by effective suppression its 3CL protease (3CLpro), also known as the main (Mpro) and nonstructural protein 5 (nsp5). Covalent inhibitors irreversibly selectively disable protease, particularly when they are highly exothermic. Herein we investigated distinct kinetic behaviors exhibited two covalently linked inhibitors. One these features a nitrile reactive group, while other has this group replaced an alkyne less electrophile. Our...
Cysteine proteases play a major role in many life processes and are the target of key drugs. The reaction mechanism these enzymes is complex process, which involves several steps that divided into two main groups: acylation deacylation. In this work, we studied energy profile for part deacylation three different enzymes, cruzain, papain, Q19A-mutated papain with benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide (CBZ-FR-AMC) substrate. calculations were performed using EVB...
This study analyzes the origin of enzyme catalysis by focusing on reaction orotidine 5′-phosphate decarboxylase (ODCase). involves an enormous catalytic effect 23 kcal/mol that has been attributed to reactant state destabilization associated with use binding energy through so-called Circe effect. However, our early studies and subsequent key experiments have shown presumed (namely, strain exerted a bond phosphate group) does not contribute catalysis. In this study, we perform quantitative...
The treatment of SARS-CoV-2 can be accomplished by an effective suppression its 3CL protease (3CLpro), also known as the main (Mpro) and nonstructural protein 5 (nsp5). Covalent inhibitors irreversibly selectively disable protease, particularly when they are highly exothermic. Herein we delve into distinct kinetic behaviors exhibited two covalently linked inhibitors. One these features a nitrile reactive group, while other has this group replaced alkyne less electrophile. Our investigations...
The cleavage of protein inside cell membranes regulates pathological pathways and is a subject major interest. Thus, the nature coupling between physical environment function such proteins has recently attracted significant experimental theoretical efforts. However, it difficult to determine this uniquely by studies unless one can separate chemical environmental factors. This work describes calculations activation barriers intramembrane rhomboid protease in neutral charged lipid bilayers...
A variety of diseases are associated with tyrosine kinase enzymes that activate many proteins via signal transduction cascades. The similar ATP-binding pockets these kinases make it extremely difficult to design selective covalent inhibitors. present study explores the contribution chemical reaction steps selectivity commercialized inhibitor acalabrutinib over Bruton's (BTK) and interleukin-2-inducible T-cell (ITK). Ab initio empirical valence bond (EVB) simulations two indicate most...