End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design

E Wang, H Sun, J Wang, Z Wang, H Liu… - Chemical …, 2019 - ACS Publications
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …

The international society of RNA nanotechnology and nanomedicine (ISRNN): the present and future of the burgeoning field

M Chandler, B Johnson, E Khisamutdinov… - ACS …, 2021 - ACS Publications
The International Society of RNA Nanotechnology and Nanomedicine (ISRNN) hosts an
annual meeting series focused on presenting the latest research achievements involving …

[HTML][HTML] Characterization of epitranscriptome reader proteins experimentally and in silico: current knowledge and future perspectives beyond the YTH domain

LG Miller, M Demny, P Tamamis… - Computational and …, 2023 - Elsevier
To date, over 150 chemical modifications to the four canonical RNA bases have been
discovered, known collectively as the epitranscriptome. Many of these modifications have …

[HTML][HTML] Computational evolution of an RNA-binding protein towards enhanced oxidized-RNA binding

JC Gonzalez-Rivera, AA Orr, SM Engels… - Computational and …, 2020 - Elsevier
The oxidation of RNA has been implicated in the development of many diseases. Among the
four ribonucleotides, guanosine is the most susceptible to oxidation, resulting in the …

Activation of COUP-TFI by a novel diindolylmethane derivative

K Yoon, CC Chen, AA Orr, PN Barreto, P Tamamis… - Cells, 2019 - mdpi.com
Chicken ovalbumin upstream promoter-transcription factor I (COUP-TFI) is an orphan
receptor and member of the nuclear receptor superfamily. Among a series of methylene …

7, 8‐Dihydro‐8‐oxoguanosine Lesions Inhibit the Theophylline Aptamer or Change Its Selectivity

C Kiggins, A Skinner, MJE Resendiz - ChemBioChem, 2020 - Wiley Online Library
Aptamers are attractive constructs due to their high affinity/selectivity towards a target. Here
7, 8‐dihydro‐8‐oxoguanosine (8‐oxoG) has been used, due in part to its unique H‐bonding …

[PDF][PDF] RNA oxidation: role of polynucleotide phosphorylase in the quality control of oxidized RNA

S Malla, A Kwakye - RNA, 2021 - journaloflifesciences.org
Reactive oxygen species is one of the most common cellular RNA damaging agents in living
organisms. A growing number of studies show a strong correlation between oxidatively …

Experimental and computational methods for guiding identification and characterization of epitranscriptome proteins

MR Burroughs, JC Gonzalez-Rivera, A Cordova… - Epitranscriptomics, 2021 - Springer
Modifications to the four canonical RNA nucleotides decorate cellular RNAs, forming what is
collectively known as the epitranscriptome. A few of the well-studied RNA modifications (eg …

Insights into the functional implications of environmental exposure in RNA modifications

JC Gonzalez Rivera - 2020 - repositories.lib.utexas.edu
RNA post-transcriptional modifications are changes to the chemical composition of
nucleotides that can reprogram RNA fate and functions. They have critical roles in cellular …

[引用][C] Engineering Computational Tools to Study and Design Molecular Recognition Systems

AA Orr - 2021