A5042328989- Spectroscopy and Quantum Chemical Studies
- Photochemistry and Electron Transfer Studies
- Machine Learning in Materials Science
- Porphyrin and Phthalocyanine Chemistry
- Electrochemical Analysis and Applications
- Electrocatalysts for Energy Conversion
- Molecular spectroscopy and chirality
- Molecular Sensors and Ion Detection
- Protein Structure and Dynamics
- CO2 Reduction Techniques and Catalysts
- Chemical Synthesis and Analysis
- Advanced Physical and Chemical Molecular Interactions
- Surface and Thin Film Phenomena
- Metal complexes synthesis and properties
- Material Dynamics and Properties
- Force Microscopy Techniques and Applications
- Receptor Mechanisms and Signaling
- Metal-Catalyzed Oxygenation Mechanisms
- Computational Drug Discovery Methods
- Photosynthetic Processes and Mechanisms
- Crystallization and Solubility Studies
- Mass Spectrometry Techniques and Applications
- Theoretical and Computational Physics
- X-ray Diffraction in Crystallography
- Monoclonal and Polyclonal Antibodies Research
Tufts University
2025
Princeton University
2024
Yale University
2020-2023
Boston University
2015
Machine learning (ML) models have become increasingly popular for predicting and designing structures properties of peptides proteins. These ML typically use proteins containing only canonical amino acids as the training data. Consequently, these struggle to make accurate predictions new that are absent in data set (e.g., noncanonical acids). One approach improve accuracy is collect more with desired acids. However, this strategy suboptimal may not be easily attainable, additional time...
Electric fields control chemical reactivity in a wide range of systems, including enzymes and electrochemical interfaces. Characterizing the electric at electrode–solution interfaces is critical for understanding heterogeneous catalysis associated energy conversion processes. To address this challenge, recent experiments have probed response nitrile stretching frequency 4-mercaptobenzonitrile (4-MBN) attached to gold electrode changes solvent applied potential. Herein, system modeled with...
The utilization of artificial neural networks (ANNs) provides strategies for accelerating molecular simulations. Herein, ANNs are implemented as propagators the time-dependent Schrödinger equation to simulate quantum dynamics systems with potentials. These ANN trained map nonstationary wavepackets from a given time future within discrete variable representation. Each propagator is specified step, and iterative application enables propagation over long scales. Such developed applied one-...
The essential role of a well-defined hydrogen-bond network in achieving chemically reversible multiproton translocations triggered by one-electron electrochemical oxidation/reduction is investigated using pyridylbenzimidazole–phenol models. two molecular architectures designed for these studies differ with respect to the position N atom on pyridyl ring. In one structures, extends uninterrupted across molecule from phenol group. Experimental and theoretical evidence indicates that an overall...
Expanding proton-coupled electron transfer to multiproton translocations (MPCET) provides a bioinspired mechanism transport protons away from the redox site. This expansion has been accomplished by separating initial phenolic proton donor pyridine-based terminal acceptor Grotthuss-type wire made up of concatenated benzimidazoles that form hydrogen-bonded network. However, it was found midpoint potential phenol oxidation launched is function number in network; becomes less positive (i.e.,...
ABSTRACT The interaction between the inducible T‐cell costimulatory molecule (ICOS) and its ligand (ICOS‐L) is a critical pathway in activation immune regulation. We computationally designed bicyclic peptide (CP5) that inhibits ICOS/ICOS‐L protein–protein (PPI). Using structural insights derived from co‐crystal structure (PDB: 6X4G) bias‐exchange metadynamics simulations (BE‐META), we first monocyclic candidates containing β‐strand (residues 51–55 51 YVYWQ 55 ) of ICOS‐L interact with ICOS....
Artificial neural networks (ANNs) have become important in quantum chemistry. Herein, applications to nuclear effects, such as zero-point energy, vibrationally excited states, and hydrogen tunneling, are explored. ANNs used solve the time-independent Schrödinger equation for single- double-well potentials representing hydrogen-bonded molecular systems capable of proton transfer. ANN mappings trained predict lowest five vibrational energies, wave functions, densities from state energies...
Developing cost-effective and efficient catalysts containing nonprecious metals is critical for chemical-to-electrical conversion technologies. The onset potentials the fundamentally important oxygen reduction reaction, evolution hydrogen reaction can be determined from binding free energies. Herein, artificial neural networks (ANNs) were trained on a dataset of approximately 1500 metal–nitrogen-doped carbon (MNC) complexes first-row transition to predict OOH, O, OH, H energies transferable...
A prescription for sampling isobaric generalized ensembles with molecular dynamics is presented and applied to the replica exchange method (gREM), which was designed simulate first-order phase transitions. The properties of gREM ensemble are discussed, a study liquid-vapor equilibrium guest molecules given gas hydrate formation mW water model. Phase diagrams, critical parameters, law corresponding states obtained.
Bioinspired benzimidazole-phenol constructs with an intramolecular hydrogen bond connecting the phenol and benzimidazole have been synthesized to study both proton-coupled electron transfer (PCET) excited-state proton (ESIPT) processes. Strategic incorporation of a methyl group disrupts coplanarity between aromatic units, causing pronounced twist, weakening bond, decreasing redox potential, reducing chemical reversibility, quenching fluorescence emission. Infrared spectroelectrochemistry...
Proton-coupled electron transfer (PCET) reactions depend on the hydrogen-bond connectivity between sites of proton donors and acceptors.
Cryogenic ion vibrational spectra of D2-tagged cyanobenzoate (CBA) derivatives are obtained and analyzed to characterize the intrinsic spectroscopic responses -CO2- headgroup its location on ring in both isolated anions cationic complexes with divalent metal ions, M2+ (M = Mg, Ca, Sr). The benzonitrile functionality establishes different isomers (para, meta, ortho) according carboxylate provides an additional reporter molecular response proximal charge center. aromatic carboxylates display...
A bioinspired naphthoquinone model of the quinones in photosynthetic reaction centers but bearing an intramolecular hydrogen-bonded carboxylic acid has been synthesized and characterized electrochemically, spectroscopically, computationally to provide mechanistic insight into role proton-coupled electron transfer (PCET) quinone reduction photosynthesis. The potential this construct is 370 mV more positive than unsubstituted naphthoquinone. In addition reversible cyclic voltammetry, infrared...