A5005677086- Spectroscopy and Quantum Chemical Studies
- DNA and Nucleic Acid Chemistry
- Protein Structure and Dynamics
- Covalent Organic Framework Applications
- Metal-Organic Frameworks: Synthesis and Applications
- RNA and protein synthesis mechanisms
- Luminescence and Fluorescent Materials
- Enhanced Oil Recovery Techniques
- Advanced Thermodynamics and Statistical Mechanics
- Hydraulic Fracturing and Reservoir Analysis
- Bacterial Genetics and Biotechnology
- Computational Drug Discovery Methods
- Material Dynamics and Properties
- Advanced NMR Techniques and Applications
- thermodynamics and calorimetric analyses
- Phase Equilibria and Thermodynamics
- Hydrocarbon exploration and reservoir analysis
- RNA Research and Splicing
New York University Abu Dhabi
2020-2024
New York University
2023
Kansas State University
2017-2021
A bowl-shaped calix[4]arene with its exciting host–guest chemistry is a versatile supramolecular building block for the synthesis of distinct coordination cages or metal–organic frameworks. However, utility in crystalline covalent organic frameworks (COFs) remains challenging, presumably due to conformational flexibility. Here, we report periodic 2D extended network calix[4]arenes joined by linear benzidine linker via dynamic imine bonds. By tuning interaction among neighboring calixarene...
Azacalix[n]arenes (ACAs) are lesser-known cousins of calix[n]arenes that contain amine bridges instead methylene bridges, so they generally have higher flexibility due to enlarged cavities. Herein, we report a highly substituted cationic azacalix[4]arene-based covalent organic framework (ACA-COF) synthesized by the Zincke reaction under microwave irradiation. The current work is rare example synthetic strategy utilizes chemical functionalization an macrocycle constrain its conformational...
Global water scarcity fuels the search for innovative mitigation strategies atmospheric harvesting. Among these approaches, metal–organic frameworks (MOFs) have emerged as promising; however, intricate atomic details and physical principles of process adsorption are still unresolved. We deployed simulations to explore mechanism harvesting using MOF-303. Computer reveal uptake capacity under varying humidity, mirroring experiments. Molecular afforded by allow investigation thermodynamic...
Determining collective variables (CVs) for conformational transitions is crucial to understanding their dynamics and targeting them in enhanced sampling simulations. Often, CVs are proposed based on intuition or prior knowledge of a system. However, the problem systematically determining proper reaction coordinate (RC) specific process terms set putative can be achieved using committor analysis (CA). Identifying essential degrees freedom that govern such CA remains elusive because high...
A new classical nonpolarizable force field, KBFF20, for the simulation of peptides and proteins is presented. The field relies heavily on use Kirkwood-Buff theory to provide a comparison simulated experimental integrals solutes containing functional groups common in proteins, thus ensuring intermolecular interactions that good balance between peptide-peptide, peptide-solvent, solvent-solvent distributions observed solution mixtures. In this way, it differs significantly from other...
The growing recognition of the functional and therapeutic roles played by RNA difficulties in gaining atomic-level insights experiments are paving way for all-atom simulations RNA. One main impediments to use is imbalance between energy terms force fields. Through exhaustive sampling an helix-junction-helix (HJH) model using enhanced sampling, we critically assessed select Amber fields against small-angle X-ray scattering (SAXS) experiments. tested AMBER99SB, DES-AMBER, CUFIX show deviations...
The activity and function of many macromolecules in cellular environments are coupled with the binding divalent ions such as calcium or magnesium. In principle, computer simulations can be used to understand molecular level aspects how important interact ions. However, most force fields currently available often fail accurately reproduce properties aqueous environments. Here we develop classical non-polarizable for alkaline earth metal halides (MX2), where M = Mg2+, Ca2+, Sr2+, Ba2+ X Cl−,...
The particle number, energy, and volume probability distributions in the canonical, isothermal-isobaric, grand isobaric-isenthalpic ensembles are investigated. In particular, we consider Gaussian non-Gaussian behavior formulate results terms of a single expression valid for all employing common, experimentally accessible, thermodynamic derivatives. This is achieved using Fluctuation Solution Theory to help manipulate derivatives entropy. properties then investigated available equations state...