A5074798870- RNA and protein synthesis mechanisms
- RNA Research and Splicing
- Bacteriophages and microbial interactions
- Protein Structure and Dynamics
- HIV Research and Treatment
- Magnetic confinement fusion research
- Hemoglobin structure and function
- Enzyme Structure and Function
- Quantum chaos and dynamical systems
- RNA Interference and Gene Delivery
- Machine Learning in Bioinformatics
- Animal Virus Infections Studies
- Lipid Membrane Structure and Behavior
- Mass Spectrometry Techniques and Applications
- ATP Synthase and ATPases Research
- Bacterial Genetics and Biotechnology
- HIV-related health complications and treatments
- Chemical Synthesis and Analysis
- HIV/AIDS drug development and treatment
Boston University
2024-2025
Indian Institute of Science Education and Research Kolkata
2021-2024
Electrostatic interactions are fundamental to biomolecular structure, stability, and function. While these traditionally modeled using fixed-charge force fields, such approaches not transferable among different molecular environments. Polarizable as DRUDE, address this limitation by explicitly incorporating polarization effect. However, their performance does uniformly surpass that of nonpolarizable since multiple factors bonded terms, dihedral correction maps, solvent screening also...
Abstract The phase separation of lipid bilayers, composed mixtures saturated and unsaturated lipids cholesterol, is a topic fundamental importance in membrane biophysics cell biology. formation domains, including liquid-disordered domains enriched liquid-ordered cholesterol believed to be essential the function many proteins. Experiment, theory, simulation have been used develop general understanding thermodynamic driving forces underlying ternary quaternary mixtures. However, kinetics early...
Recent studies have reported long-range charge transport in peptide- and protein-based fibers wires, rendering this class of materials as promising charge-conducting interfaces between biological systems electronic devices. In the complex molecular environment biomolecular building blocks, however, it is unclear which chemical structural dynamic features support conductivity. Here, we investigate role finite temperature fluctuations on structure its implications for conductivity a...
In the TAR RNA of immunodeficiency viruses, an allosteric communication exists between a distant loop and bulge. The bulge interacts with TAT protein vital for transactivating viral RNA, while cyclin-T1, contingent on binding. Through extensive atomistic free energy simulations, we investigate TAR–TAT binding in nonpathogenic bovine virus (BIV) pathogenic human (HIV). Thermodynamic analysis reveals enthalpically driven BIV entropically favored HIV. broader global basin HIV is attributed to...
Biological macromolecules often exhibit correlations in fluctuations involving distinct domains. This study decodes their functional implications RNA–protein recognition and target-specific binding. The target search of a peptide along RNA viral TAR–Tat complex is closely monitored using atomistic simulations, steered molecular dynamics free energy calculations, machine-learning-based clustering technique. An anticorrelated domain fluctuation identified between the tetraloop bulge region apo...
ABSTRACT Biological macromolecules often exhibit correlation in fluctuations involving distinct domains. This study decodes their functional implications RNA-protein recognition and target-specific binding. The target search of a peptide along RNA viral TAR-Tat complex is closely monitored using atomistic simulations, steered molecular dynamics free energy calculations, machine-learning-based clustering technique. An anti-correlated domain fluctuation identified between the tetraloop bulge...
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