A5025203324- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Porphyrin Metabolism and Disorders
- Folate and B Vitamins Research
- Chalcogenide Semiconductor Thin Films
- Semiconductor Quantum Structures and Devices
- Quantum Dots Synthesis And Properties
- Machine Learning in Materials Science
- Heme Oxygenase-1 and Carbon Monoxide
- Semiconductor Lasers and Optical Devices
- Advanced Thermoelectric Materials and Devices
- RNA and protein synthesis mechanisms
- Semiconductor materials and interfaces
- Porphyrin and Phthalocyanine Chemistry
- 2D Materials and Applications
- Photodynamic Therapy Research Studies
- CO2 Reduction Techniques and Catalysts
- Crystal Structures and Properties
- Inorganic and Organometallic Chemistry
- Electrochemical Analysis and Applications
- Photonic and Optical Devices
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Crystal structures of chemical compounds
- Protein Structure and Dynamics
- Near-Field Optical Microscopy
Jawaharlal Nehru Centre for Advanced Scientific Research
2024
Indian Institute of Technology Hyderabad
2021-2024
Stony Brook University
2024
Tufts University
2024
Rice University
2023
University of Louisville
2018-2022
National Institute of Science Education and Research
2021
Kentucky Science Center
2019-2020
University of Louisville Hospital
2019-2020
Tezpur University
2016-2017
Molecular dynamics simulation is a powerful tool for characterizing the solution structural ensembles of cyclic peptides. However, ability to recapitulate experimental results and make accurate predictions largely depends on force fields used. In our work here, we evaluate performance seven state-of-the-art in recapitulating NMR water 12 benchmark peptides, consisting 6 pentapeptides, 4 hexapeptides, 2 heptapeptides. The show that RSFF2+TIP3P, RSFF2C+TIP3P, Amber14SB+TIP3P exhibit similar...
Accurate theoretical prediction of the band offsets at interfaces semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and efficient accurate semilocal functionals are desirable reduce computational cost. In general, based on generalized gradient approximation (GGA) significantly underestimate bulk gaps. This, in turn, results inaccurate estimates heterointerfaces. this paper, we...
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very results can be obtained using non-empirical screened dielectric-dependent hybrid (DDH) functional. This novel approach showcases its impressive capability to accurately determine band gaps, bowing parameters, absorption spectra systems. What sets the DDH apart is...
Ribonucleic acid (RNA) molecules can adopt a variety of secondary and tertiary structures in solution, with stem-loops being one the more common motifs. Here, we present systematic analysis 15 RNA stem-loop sequences simulated molecular dynamics simulations an implicit solvent environment. Analysis cluster ensembles showed that generally A-form stem region. Loop are sensitive, experimental could only be reproduced modification CH···O interactions force field, combined nonpolar correction to...
Abstract Improved efficiency of N‐doped graphene in van der Waals heterostructure (vdW) for hydrogen evolution reaction (HER) can complement future economy. The local electronic environment layered graphene/MoS 2 interface is significantly influenced by doping with foreign atoms. Moreover, electrochemical robust at basal planes vdW and the underneath atomic‐scale mechanism yet to be realised. We have investigated substitutional N‐doping its catalytic towards HER process on basis density...
Adenosylcobalamin (AdoCbl)-dependent enzymes catalyze complex radical-mediated reactions initiated by homolytic cleavage of the organometallic Co–C5′ bond cofactor (AdoCbl) upon substrate binding. Several mechanistic proposals for activation were previously put forward, but none can fully explain trillion-fold rate enhancement that is observed in as compared to AdoCbl solution. Thus, how arrival a triggers these remains an open question. Recently, two crystal structures AdoCbl-dependent...
The photo-reactivity of cobalamins (Cbls) is influenced by the nature axial ligands and cofactor's environment. While biologically active forms Cbls with alkyl ligands, such as methylcobalamin (MeCbl) adenosylcobalamin (AdoCbl), are considered to be photolytically active, in contrast, non-alkyl photostable. In addition these, photolytic properties can also modulated presence molecular oxygen, i.e., under aerobic conditions. Herein, photoreaction MeCbl oxygen has been explored using density...
Methionine synthase (MetH) is a methylcobalamin (MeCbl)-dependent mammalian enzyme which plays critical role in carrying out the transfer of methyl group from tetrahydrofolate to homocysteine generate methionine and tetrahydrofolate. This catalytic cycle proceeds via cleavage Co-C bond formally heterolytic. results structural change MeCbl cofactor bound an enzyme. Unlike native catalysis, upon photoexcitation, MeCbl-bound MetH generates Co(ii)/CH3 radical pairs (RPs). Protein residues cap...
Schematic presentation of a silver incorporated lysine-216 (LYS-216) active site bonded with the retinal chromophore (RC) bacteriorhodopsin (bR) bacteria for hydrogen evolution reaction.
The relative energetic stability of the structural phases common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within semilocal hybrid density functionals are fraught with difficulties. In particular, MnO is known to be most difficult case for almost all approximations. Here, we show that meta-generalized gradient approximation (meta-GGA) constructed from cuspless hydrogen model Pauli kinetic energy (MGGAC) can lead correct phase as ground-state MnO. differences zinc...
Photolysis of methylcobalamin (MeCbl) in the presence molecular oxygen (O<sub>2</sub>) has been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT).
Semiconductors AlSb and GaSb have emerged, in recent years, as important candidates for photovoltaic applications due to their strong absorption coefficients other properties. In this study, (GaSb) p-n junction-based solar cell device parameters properties are studied using the density functional theoretical framework non-equilibrium Green function approach. The effect of temperature on various such open-circuit voltage, power conversion efficiency, photocurrent density, short-circuit...
The correct treatment ofdelectrons is of prime importance in order to predict the electronic properties prototype chalcopyrite semiconductors. effect ofdstates linked with anion displacement parameteru, which turn influences bandgap these systems. Semilocal exchange-correlation functionals yield good structural semiconductors and insulators often fail reasonableubecause underestimation bandgaps arising from strong interplay betweendelectrons. In present study, we show that meta-generalized...
Two new metal ternary chalcogenides, NaScSe 2 and NaScTe , have been synthesized via high-temperature reaction.