Machine-learning prediction of protein function from the portrait of its intramolecular electric field
S Vargas, SS Chaturvedi… - Journal of the American …, 2024 - ACS Publications
We introduce a machine learning framework designed to predict enzyme functionality
directly from the heterogeneous electric fields inherent to protein active sites. We apply this …
directly from the heterogeneous electric fields inherent to protein active sites. We apply this …
Local Electric Fields Drives the Proton-Coupled Electron Transfer within Cytochrome P450 Reductase
Cytochrome P450 enzymes play a pivotal role in biosynthetic and metabolic transformations.
Especially, cytochrome P450 reductase (CPR) acts as the key electron donor for the oxygen …
Especially, cytochrome P450 reductase (CPR) acts as the key electron donor for the oxygen …
Designed CYP450 Scaffold That Possesses a Local Electric Field Biodegrades Polyethylene Terephthalate
In enzymes, protein residues themselves carry charges and produce a preorganized local
electric field (LEF). Such LEFs can be modified by strategically mutating the charged and …
electric field (LEF). Such LEFs can be modified by strategically mutating the charged and …
How Do Variants of Residues in the First Coordination Sphere, Second Coordination Sphere, and Remote Areas Influence the Catalytic Mechanism of Non-Heme Fe …
MG Thomas, SB Jaber Sathik Rifayee… - ACS catalysis, 2024 - ACS Publications
The ethylene-forming enzyme (EFE) is a Fe (II)/2-oxoglutarate (2OG) and l-arginine (l-Arg)-
dependent oxygenase that primarily decomposes 2OG into ethylene while also catalyzing l …
dependent oxygenase that primarily decomposes 2OG into ethylene while also catalyzing l …
The Effect of Electric Field on the Frontier Orbitals of Organic Small Molecules: DFT Studies of Triphenylamine Derivatives
B Parks, L Wang - 2024 - chemrxiv.org
The effect of strong electric fields on four triphenylamine derivatives was investigated. Using
the optimized structures performed via B3LYP/6-31+ G (d, p) level of theory in vacuo, single …
the optimized structures performed via B3LYP/6-31+ G (d, p) level of theory in vacuo, single …
Insights into the Enhanced Ceftazidime Hydrolysis by Ent385 AmpC β-lactamase from Multiscale Simulations
AH Lima, MW van der Kamp - 2024 - chemrxiv.org
The emergence of multidrug-resistant bacteria poses a significant threat to public health.
Particularly, they are becoming increasingly resistant to β-lactam antibiotics, one of the most …
Particularly, they are becoming increasingly resistant to β-lactam antibiotics, one of the most …
Geometric Learning for Quantum-Informed, Machine Learning and Analysis of Electrostatic Preorganization
S Vargas - 2024 - search.proquest.com
This thesis is organized in a slightly unconventional fashion: algorithms lead and
applications fill out the content. I think this emphasizes my interests during graduate school-I …
applications fill out the content. I think this emphasizes my interests during graduate school-I …