A5073699408- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- ATP Synthase and ATPases Research
- Plant biochemistry and biosynthesis
- Enzyme Structure and Function
- Biochemical and Molecular Research
- Spectroscopy and Quantum Chemical Studies
- Metal complexes synthesis and properties
- Biochemical Acid Research Studies
- Spectroscopy Techniques in Biomedical and Chemical Research
- Chemical Reaction Mechanisms
- Organic Chemistry Cycloaddition Reactions
- Advanced Chemical Physics Studies
- Nitrogen and Sulfur Effects on Brassica
- Enzyme Catalysis and Immobilization
- Computational Drug Discovery Methods
- Metalloenzymes and iron-sulfur proteins
- Spectroscopy and Laser Applications
- Mass Spectrometry Techniques and Applications
- Crystal structures of chemical compounds
- Synthesis and biological activity
- Photoreceptor and optogenetics research
- 3D Printing in Biomedical Research
- Drug Solubulity and Delivery Systems
University of Pennsylvania
2021-2024
University College London
2015-2024
Beijing Information Science & Technology University
2024
Yunnan University of Traditional Chinese Medicine
2021-2023
Yunnan University
2023
Nanjing Agricultural University
2018-2022
University of Massachusetts Chan Medical School
2022
Heilongjiang University
2022
Imperial College London
2007-2019
Brigham and Women's Hospital
2018
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, polymorphic former drug candidate, chloride salt hydrate, co-crystal and bulky flexible molecule. This seen substantial growth in the number participants, broad range giving unique insight into state art field. Significant progress treating molecules, usage hierarchical approaches to ranking structures, application density-functional...
Arthrobacter pascens ZZ21 is a plant-beneficial, fluoranthene-degrading bacterial strain found in the rhizosphere. The production of phytohormone indole-3-aectic acid (IAA) by thought to contribute its ability promote plant growth and remediate fluoranthene-contaminated soil. Using genome-wide analysis combined with metabolomic high-performance liquid chromatography-mass spectrometry (HPLC-MS) analyses, we characterized potential IAA biosynthesis pathways A. ZZ21. increased 4.5-fold presence...
A strategy of using crystal structure prediction (CSP) methods to determine which, if any, isostructural template could facilitate the first crystallization a predicted polymorph by vapor deposition is extended fenamate family. Mefenamic acid (MFA) and tolfenamic (TFA) are used as molecules with minimal chemical differences, whereas flufenamic (FFA) shows greater differences in substituents. The three energy landscapes were calculated, periodic electronic calculations confirm thermodynamic...
A new method of inducing the crystallisation metastable polymorphs by isomorphous templating has been developed using DHC-II crystal surfaces to reproduce CBZ-V and produce a polymorph, CYH-III.
A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking structures order stability. exercise involved standardized sets seeded from a range generation methods. Participants 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived empirical data or quantum chemical calculations, and various...
Unlike naturally derived peptides, computationally designed sequences offer programmed self-assembly and charge display. Herein, new tetrameric, coiled coil-forming peptides were ranging from 8 to 29 amino acids in length. Experimental investigations revealed that only the having three or more heptads (i.e., 21 acids) exhibited coil behavior. The shortest stable sequence had a melting temperature (Tm) of approximately 58 ± 1 °C, making it ideal for thermoreversible assembly over moderate...
Investigating crystal nucleation at the nanoscale is of significant interest, in particular, as more complex, nonclassical routes have roused questions about classical view homo- and heteronucleation processes. Here, we report direct observation a two-step mechanism during transformation anhydrous olanzapine to dihydrate. Atomic force microscopy studies dominant (100)OZPNI face form I single crystals contact with water show formation growth dense nanodroplets concentrated steps. In unstirred...
The solid form landscape of 5-HT2a antagonist 3-(4-(benzo[d]isoxazole-3-yl)piperazin-1-yl)-2,2-dimethylpropanoic acid hydrochloride (B5HCl) proved difficult to establish. Many crystalline materials were produced by screening, but few forms readily grew high quality crystals afford a clear picture or understanding the landscape. Careful control crystallization conditions, range experimental methods, computational modeling solvate structures, and crystal structure prediction required see...
New guidelines for the design of structurally equivalent molecular crystals were derived from structural analyses new cocrystals and polymorphs saccharin thiosaccharin, aided by a computational study. The study shows that isostructural may be obtained through an exchange >C═O with >C═S in components solids, but only if exchanged atom is not involved hydrogen bonding.
Electron-vibration-vibration two-dimensional coherent spectroscopy, a variant of 2DIR, is shown to be useful tool differentiate set 10 proteins based on their amino acid content. Two-dimensional vibrational signatures side chains are identified and the corresponding signal strengths used quantify levels by using methyl feature as an internal reference. With current apparatus, effective differentiation can achieved in four five minutes per protein, our results suggest that this reduced <1 min...
With the ability to design their sequences and structures, peptides can be engineered realize a wide variety of functionalities structures. Herein, computational was used identify set 17 having range putative charge states but same tetrameric coiled-coil bundle structure. Calculations were performed suitable locations for ionizable residues (D, E, K, R) at bundle's exterior sites, while interior hydrophobic interactions retained. The designed structures spanned −32 +32 in units electron...
A new polymorph of succinic acid is an unusually challenging test for metastable prediction.
Single-crystal to single-crystal polymorphic transformations in molecular solids are relatively rare, with changes crystal structure more commonly leading destruction of the parent crystal. However, structural basis for such transitions is considerable interest given material properties that can result. The antihistamine desloratadine displays a two-step, reversible phase transition during heating/cooling cycles between three conformational polymorphs: low temperature form I, polytypic...
We demonstrate that physics-based calculations of intrinsic aqueous solubility can rival cheminformatics-based machine learning predictions. A proof-of-concept was developed for a approach via sublimation thermodynamic cycle, building upon previous work relied several approximations, notably the 2RT approximation, and limited conformational sampling. Here, we apply improvements to our free-energy model with use crystal phonon mode capture contributions vibrational modes crystal. Including...
We show that it is possible to both directly measure and calculate Fermi resonance couplings in benzene. The measurement method used was a particular form of two-dimensional infrared spectroscopy (2D-IR) known as doubly vibrationally enhanced four wave mixing. By using different pulse orderings, vibrational cross peaks could be measured either purely at the frequencies base states or split by coupling energy. This capability feature currently unique this 2D-IR can helpful decongestion...
Laser-ablated gold co-deposited with excess neon at 3.5 K produces a new sharp 2025.5-cm−1 absorption. Annealing to 8 increases this absorption ten-fold and six weaker associated vibronic bands 172- 118-cm−1 intervals. Relativistic configurations (RCI) computations are carried out for several electronic states lying below 4.4 eV. These calculations show that the spin–orbit effect stabilizes D3h structure quenches Jahn–Teller distortion. They also predict 0.2-eV splitting of Au3 ground state,...
Electrical interactions between molecular vibrations can be non-linear and thereby produce intermolecular coupling even in the absence of a chemical bond. We use this fact to detect formation an complex using electron-vibration–vibration two-dimensional infrared spectroscopy (EVV 2DIR) also determine distance angle two species.
The simple planar molecule acridine is polymorphically promiscuous, with, at latest count, eight distinct unsolvated forms, and one hydrate. This makes it a compelling model system to study its polymorphism, as this represents challenge our understanding of crystallization.
Supercharged proteins exhibit high solubility and other desirable properties, but no engineered superpositively charged enzymes have previously been made. Superpositively variants of such as green fluorescent protein efficiently encapsulated within Archaeoglobus fulgidus thermophilic ferritin (AfFtn). Encapsulation by supramolecular can yield systems with a variety sequestered cargo. To advance applications in enzymology chemistry, we sought general method for supercharging an enzyme that...
Nitration of tyrosine in proteins and peptides is a post-translational modification that occurs under conditions oxidative stress. It implicated variety medical conditions, including neurodegenerative cardiovascular diseases. However, monitoring nitration understanding its role modifying biological function remains major challenge. In this work, we investigate the use electron-vibration-vibration (EVV) two-dimensional infrared (2DIR) spectroscopy for study model peptides. We demonstrate...