A5063413637- Iron-based superconductors research
- Protein Structure and Dynamics
- Crystal Structures and Properties
- Chemical Synthesis and Analysis
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Cell Adhesion Molecules Research
- Magnetic and transport properties of perovskites and related materials
- Osteoarthritis Treatment and Mechanisms
- Carbohydrate Chemistry and Synthesis
- Biomedical Ethics and Regulation
- Mass Spectrometry Techniques and Applications
- Connective tissue disorders research
- Microbial Natural Products and Biosynthesis
- RNA modifications and cancer
- Immune responses and vaccinations
- High Altitude and Hypoxia
- Complex Network Analysis Techniques
- Collagen: Extraction and Characterization
- Proteoglycans and glycosaminoglycans research
- Bioinformatics and Genomic Networks
- Biochemical and Structural Characterization
- Angiogenesis and VEGF in Cancer
- Epigenetics and DNA Methylation
- Inorganic Chemistry and Materials
New York University
2019-2024
Open Molecular Software Foundation
2024
Open Geospatial Consortium
2024
Tulane University
2016-2019
Tula University
2016
University of New Orleans
2010
Like polypeptides, peptoids, or N-substituted glycine oligomers, have intrinsic conformational preferences due to their amide backbones and close spacing of side chain substituents. However, the conformations that peptoids adopt are distinct from polypeptides several structural differences: peptoid backbone is composed tertiary bonds trans cis conformers similar in energy, they lack a hydrogen bond donor, an N-substituent. To better understand how these differences manifest actual...
Relative binding free energy (RBFE) calculations have emerged as a powerful tool that supports ligand optimization in drug discovery. Despite many successes, the use of RBFEs can often be limited by automation problems, particular, setup such calculations. Atom mapping algorithms are an essential component setting up automatic large-scale hybrid-topology RBFE calculation campaigns. Traditional typically employ 2D subgraph isomorphism solver (SIS) order to estimate maximum common...
Abstract The number of structural studies peptoids has grown dramatically over the past 20 years. To date, 100 high‐resolution structures have been reported for peptoids, which are typically defined as N‐substituted glycine oligomers. We collected these and standardized their sequence representations to facilitate analysis dataset continues grow. These presented online Peptoid Data Bank ( databank.peptoids.org ), also provides persistent links published data. This review analyzes present...
A new family of quasi-one-dimensional ferromagnetic selenides with general formula FexPb4−xSb4Se10 (0 ≤ x 2) was generated by isoelectronic substitution in octahedral positions Pb atoms Fe within the structure Pb4Sb4Se10. Two members this = 0.75 and 1 were synthesized as a single phase through direct combination elements at 823 K. Single crystal X-ray diffraction revealed that Fe0.75Pb3.25Sb4Se10 crystallizes orthorhombic space group Pnma, whereas Fe0.96Pb3.04Sb4Se10 adopts lower symmetry...
The signature structure of collagen, the triple helix, comprises three collagen strands with GlyXaaYaa repeats intertwining into a right-handed superhelix. Pro and Hyp at respective Xaa Yaa positions provides maximum helical stability. Previously, we reported that peptoid residues also known as N-substituted Glycines (N-Glys) in position generate hyperstable helices. Here, demonstrate N-Glys stabilize (Xaa or Yaa) side chain N-Gly profoundly affecting helix CD spectroscopy X-ray...
Mutations in the COMP , COL9A1 COL9A2 COL9A3 MATN3 and SLC26A2 genes cause approximately 70% of multiple epiphyseal dysplasia (MED) cases. The genetic changes involved etiology remaining cases are still unknown, suggesting that other contribute to MED development. Our goal was identify a mutation causing an autosomal dominant form large multigenerational family. Initially, we excluded all known be associated with by using microsatellite SNP markers. Follow‐up whole‐exome sequencing analysis...
A big problem associated with aging is thought to be impaired microvascular growth or angiogenesis. However, link the evidence for angiogenesis dysfunction in aged tissues, we must compare adult vs. networks unstimulated scenarios. The objective of this study was test hypothesis that are characterized by both fewer vessels and ability undergo Mesentery tissues from (9-mo) (24-mo) male Fischer 344 rats were harvested immunolabeled platelet/endothelial cell adhesion molecule (an endothelial...
Peptoid macrocycles are versatile and chemically diverse peptidomimetic oligomers. However, the conformations dynamics of these have not been evaluated comprehensively require extensive further investigation. Recent studies indicate that two degrees freedom, four distinct conformations, adequately describe behavior each monomer backbone unit in most peptoid On basis this insight, we conducted molecular simulations model using an exhaustive set idealized possible starting conformations....
Alchemical free energy campaigns can be planned using graph theory by building networks that contain nodes representing molecules are connected possible transformations as edges. We introduce Konnektor, an open-source Python package, for systematically planning, modifying, and analyzing calculation networks. Konnektor is designed to aid in the drug discovery process enabling users easily setup complex manipulation methods. The package contains functions network operations including...
Abstract Aging is associated with a decline in immune function that not fully understood. Transcriptomic analysis powerful tool to evaluate age-related changes, but has yet been reported for B-cells. To address this, we performed RNA-seq analyses on purified B-cells from naïve or vaccinated BALB/c mice of varying ages the goal expression profiling by age as opposed any ongoing immunostimulation. Mouse groups were Y (young, 15–20 wks), MA (middle-aged, 68–81 and O (older, 103–111 wks) ±...
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at glance that was extracted from about 100 leading journals. To access of an article which published elsewhere, please select “Full Text” option. The original trackable via the “References”