Acevedo Research Group

Our collaborative computational and experimental work developing potent and selective non-carboxylic acid inhibitors of aldose reductase (i.e., diabetes) was published in the European Journal of Medicinal Chemistry.

Non-carboxylic acid inhibitors of aldose reductase based on N-substituted thiazolidinedione derivatives In search of dually active PPAR-modulators/aldose reductase (ALR2) inhibitors, 16 benzylidene thiazolidinedione derivatives, previously reported as pa…

The Acevedo group has been funded by the NSF CHE CTMC section for "Machine Learning Tools for Biofuel Creation and Purification using Ionic Fluids"! We are extremely grateful to the NSF!

NSF Award Search: Award # 2102038 - Machine Learning Tools for Biofuel Creation and Purification using Ionic Fluids ABSTRACT Orlando Acevedo of the University of Miami is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop artificial intelligence tools that will aid in the design of biomass-derived fuels. Biomass has significant potentia...

Our work "Partial Charges Optimized by Genetic Algorithms for Deep Eutectic Solvent Simulations" was published in JCTC. New software for FF parameterization developed and described.

Partial Charges Optimized by Genetic Algorithms for Deep Eutectic Solvent Simulations Deep eutectic solvents (DESs) are a class of solvents often composed of ammonium-based chloride salts and a neutral hydrogen bond donor (HBD) at specific ratios. These cost-effective and environmentally friendly solvents have seen significant growth in multiple fields, including organic synthesis, a...

Orlando Acevedo has been promoted to Full Professor of Chemistry at the University of Miami!

In our joint study, Kobophenol A inhibited the binding of host ACE2 receptor with spike RBD domain of SARS-CoV-2 in vitro with an IC50 of 1.81 ± 0.04 μM and inhibited viral infection in cells with an EC50 of 71.6 μM. (Lead compound for blocking COVID-19)

Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-19 In the search for inhibitors of COVID-19, we have targeted the interaction between the human angiotensin-converting enzyme 2 (ACE2) receptor and the spike receptor binding domain (S1-RBD) of SARS-CoV-2. Virtual screening of a library of natural compounds identified Kobophenol A as a potential inhibi...

Our paper "Substrate-Dependent Mobile Loop Conformational Changes in Alkanesulfonate Monooxygenase from Accelerated Molecular Dynamics" has been published in Biochemistry (in collab. w/ H. Ellis, Auburn U). Congrats to Abhishek, Kun, Nicole, and Dianne!

Substrate-Dependent Mobile Loop Conformational Changes in Alkanesulfonate Monooxygenase from Accelerated Molecular Dynamics Substrate-induced conformational changes present in alkanesulfonate monooxygenase (SsuD) are crucial to catalysis and lead to distinct interactions between a dynamic loop region and the active site. Accelerated molecular dynamics (aMD) simulations have been carried out to examine this potential corr...

The NSF has funded our grant: Collaborative Research: Mechanism and Target Recognition of Protein Arginine Methyltransferases (PRMTs). This work is in collaboration with J. Hevel of Utah State University.

NSF Award Search: Award#2003615 - Collaborative Research: Mechanism and Target Recognition of Protein Arginine Methyltransferases (PRMTs) Award Abstract #2003615 Collaborative Research: Mechanism and Target Recognition of Protein Arginine Methyltransferases (PRMTs)

Our c-phycocyanin silver nano conjugate research was published in Colloids and Surfaces B: Biointerfaces (in collab. w/ H. Madhyastha, U. Miyazaki, Japan). Congrats Abhishek!

c-Phycocyanin primed silver nano conjugates: Studies on red blood cell stress resilience mechanism Green synthesis of metal-encased nutraceutical nano-hybrids has been a target for research over the last few years. In the present investigation, we h…

The NSF has renewed our grant, REU Site: Scientific computing for structure in big or complex datasets. Undergraduates wishing to learn how to use a supercomputer, work with large data sets, and learn machine learning techniques should apply! Students will live in Miami and receive a stipend over the summer (see link under comments for how to apply for the 2021 summer).

NSF Award Search: Award#1949972 - REU Site: Scientific computing for structure in big or complex datasets ABSTRACT Science contributes to the national welfare to solving current problems, advancing towards a more prosperous and peaceful world, and enriching each citizen?s understanding of the world. The career path towards a scientist is difficult and often exclusive, and the national welfare is served....

Congratulations to Abhishek for graduating with his Ph.D. from the Acevedo Group! Abhishek is headed to Temple University for a postdoc under Prof. Ron Levy.

Our NSF REU in computer science was renewed! If you have any students that would like to spend the summer in Miami please send them our way!

REU: Computing for Structure The ten week program runs from May 18 to July 24 at the Department of Computer Science and the new Institute for Data Science and Computing.