A5005611067- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Acute Lymphoblastic Leukemia research
- Protein Structure and Dynamics
- Photochemistry and Electron Transfer Studies
- Molecular Junctions and Nanostructures
- Molecular spectroscopy and chirality
- Biochemical and Molecular Research
- Advanced biosensing and bioanalysis techniques
- HIV/AIDS drug development and treatment
- Advancements in Battery Materials
- Atomic and Subatomic Physics Research
- Chemical Synthesis and Analysis
- Extraction and Separation Processes
- Phase Equilibria and Thermodynamics
- Magnetism in coordination complexes
- Engineering Education and Curriculum Development
- Electron Spin Resonance Studies
- Metal complexes synthesis and properties
- Synthesis and Properties of Aromatic Compounds
- Diverse Education and Engineering Focus
- Organic Chemistry Cycloaddition Reactions
University of Nottingham
2003-2024
Dakota State University
2020
North Dakota State University
2014-2020
University of South Florida
2015-2019
University of Edinburgh
1993-2018
Brown University
2018
Providence College
2018
Sandia National Laboratories California
2014-2017
Edinburgh College
2016
Sandia National Laboratories
2012-2015
The PROPKA method for the prediction of pK(a) values ionizable residues in proteins is extended to include effect non-proteinaceous ligands on protein as well predict change groups ligand itself. This new version (PROPKA 2.0) is, much possible, developed by adapting empirical rules underlying 1.0 functional groups. Thus, speed retained, so that all are computed a matter seconds most proteins. adaptation validated comparing 2.0 predictions experimental data 26 protein-ligand complexes...
Experimental support for the dominance of van der Waals dispersion forces in aromatic stacking interactions occurring organic solution is surprisingly limited. The size-dependence an solvent was examined. interaction energy found to vary by about 7.5 kJ mol(-1) on going from a phenyl-phenyl anthracene-pyrene stack. Strikingly, experimental data were highly correlated with energies determined using symmetry-adapted perturbation theory (SAPT), while induction, exchange, electrostatic, and...
The diet of the snow leopard ( Panthera uncia ) was studied from 213 scats collected between April 1990 and February 1991 in Annapurna Conservation Area. Nepal. Seven species wild five domestic mammals were taken, as well an unidentified mammal birds. Blue sheep Pseudois nayaur most frequently eaten prey. Himalayan marmots Marmota himalayana also important, except winter when they hibernating. During winter, leopards ate more Royle's pika Odiotona royki livestock. Yaks than other livestock types.
Femtosecond magneto-optical measurements detect the formation of a spin-excited state in vanadium–chromium Prussian blue analogue, which is molecule-based magnet.
Electronic transitions in aromatic side chains are responsible for the characteristics of proteins near UV. We present first systematic study a large number focused on accurate calculation near-UV circular dichroism (CD) spectra. report new parameter sets derived from ab initio calculations benzene, phenol, and indole that describe valence electronic to 1Lb, 1La, 1Bb, 1Ba states amino acids phenylalanine, tyrosine, tryptophan. CD spectra were calculated, using matrix method with side-chain...
Analysis of intermolecular interactions using purely geometric criteria can be misleading: glycine exhibits apparently ideal H-bonding geometry for dimers with repulsive interaction energies.
Oxidative addition of inert bonds at low-valent main-group centres is becoming a major class reactivity for these species. The reverse reaction, reductive elimination, possible in some cases but far rarer. Here, we present mechanistic study elimination from Al(iii) and unravel ligand effects this process. Experimentally determined activation thermodynamic parameters the Cp*H Cp*2AlH are reported, reaction found to be inhibited by Lewis bases. We find that C-H oxidative Al(i) proceeds initial...
Increasing HPC cluster sizes and large-scale simulations that produce petabytes of data per run, create massive IO storage challenges for analysis. Deep learning-based techniques, in particular, make use these amounts domain to extract patterns help build scientific understanding. Here, we demonstrate a streaming workflow which simulation is streamed directly machine-learning (ML) framework, circumventing the file system bottleneck. Data transformed transit, asynchronously training model....
We have applied time-dependent density functional theory (TDDFT) to study the valence π−π* excited states of tryptophan chromophore in environment proteins barnase and human serum albumin. The is represented by indole. Due approximate nature TDDFT, gas phase calculated vertical transition energies 1L are reordered with respect experiment. 1La state responds more than 1Lb local environment, described fully at TDDFT level, bulk a set point charges. Nevertheless, transitions readily identified....
In this work, we present a computational methodology for predicting the change in signal (conductance sensitivity) of nano-BioFET sensor (a based on biomolecule binding another attached to nano-wire field effect transistor) upon its target molecule. The is combination screening model surface charge sensors liquids developed by Brandbyge and co-workers [Sørensen et al., Appl. Phys. Lett., 2007, 91, 102105], with PROPKA method pH-dependent proteins protein-ligand complexes, Jensen [Li...
Abstract Experimental support for the dominance of van der Waals dispersion forces in aromatic stacking interactions occurring organic solution is surprisingly limited. The size‐dependence an solvent was examined. interaction energy found to vary by about 7.5 kJ mol −1 on going from a phenyl–phenyl anthracene–pyrene stack. Strikingly, experimental data were highly correlated with energies determined using symmetry‐adapted perturbation theory (SAPT), while induction, exchange, electrostatic,...
We have investigated the potential of metal–organic frameworks for immobilising single atoms transition metals using a model system Pd supported on NH<sub>2</sub>-MIL-101(Cr).
We present a multifaceted investigation into the initial photodissociation dynamics of 1,4-diiodobenzene (DIB) following absorption 267 nm radiation. combine ultrafast time-resolved photoelectron spectroscopy and X-ray scattering experiments performed at Linac Coherent Light Source (LCLS) to study electronic excitation subsequent rotational alignment, interpret in light Complete Active Space Self-Consistent Field (CASSCF) calculations excited landscape. The initially state is found be bound...
Abstract The site‐selective modification of peptides and proteins facilitates the preparation targeted therapeutic agents tools to interrogate biochemical pathways. Among numerous bioconjugation techniques developed install groups interest, those that generate C(sp 3 )−C(sp ) bonds are significantly underrepresented despite affording proteolytically stable, biogenic linkages. Herein, a visible‐light‐mediated reaction is described enables via desulfurative bond formation. rapid high yielding...
The vertical transition properties have been calculated for the valence electronic excited ππ* singlet states 1Lb, 1La, 1Bb, and 1Ba of chromophores benzene, phenol, indole in bulk solvent. polarizable continuum model was employed framework a complete active space self-consistent reaction field with use an atomic natural orbital basis set. Dynamical electron correlation accounted through second-order multiconfigurational perturbation theory. predicted solvatochromic shifts are compared...
Aptamer-based sensing of small molecules such as dopamine and serotonin in the brain, requires characterization specific aptamer sequences solutions mimicking vivo environment with physiological ionic concentrations. In particular, divalent cations (Mg2+ Ca2+) present brain fluid, have been shown to affect conformational dynamics aptamers upon target recognition. Thus, for biosensors that transduce structure switching signal response, it is critical interrogate influence on each unique...
In this work, we demonstrate that the synergistic effect of PdAu nanoparticles (NPs) in hydrogenation reactions is not only related to high activity but also their stability when compared Pd mono-metallic NPs.
Abstract Understanding the relationship between amino acid sequence of a protein and its unique, compact 3D structure is one grand challenges in molecular biophysics. One particularly exciting approach time‐resolved electronic circular dichroism (CD) spectroscopy, which offers resolution on nanosecond (or faster) time scale, although it does not provide spatial techniques like X‐ray crystallography or NMR. The thrust our work to underpin fast scale spectroscopic studies folding with stronger...
The synthesis of cyclacene nanobelts remains an elusive goal dating back over 60 years. These molecules represent the last unsynthesized building block carbon nanotubes and may be useful both as seed for preparation structurally well-defined understanding behavior formation zigzag more broadly. Here we report discovery that isomers containing two Dewar benzenoid rings are preferred form several sizes cyclacene. predicted lower polyradical character higher singlet–triplet stability these...