P. K. Maiti

Drug-bacterial membrane interactions: A Tale of two force fields

This study compares two force fields for modeling mycolic acid monolayers to assess drug permeability and interaction modes in tuberculosis research.

DNA Tetrahedral Nanocages as a Promising Nanocarrier for Dopamine Delivery in Neurological Disorders

This study investigates DNA tetrahedral nanocages as a dopamine carrier for treating neurological disorders, showing their ability to deliver dopamine to cells and zebrafish embryos.

C-4-Modified Isotetrones Prevent Biofilm Growth and Persister Cell Resuscitation in Mycobacterium smegmatis

This study identifies isotetrone derivatives that inhibit biofilm growth and persister cell formation in M. smegmatis and enhance ciprofloxacin's effectiveness against antibiotic-tolerant cells.

Molecular Dynamics Simulations Show How Antibodies May Rescue HIV-1 Mutants Incapable of Infecting Host Cells

The paper uses molecular dynamics simulations to show how antibodies can rescue HIV-1 mutants that cannot infect host cells by restoring the native gp41 conformation.

Computational study on Strontium ion modified Fibronectin-Hydroxyapatite interaction

This paper uses molecular dynamics simulations to study how Sr2+ doping affects fibronectin adsorption on HA surfaces, finding enhanced adhesion and structural flexibility but no impact on RGD motif availability.

Mechanistic Insights into the Effects of Key Mutations on SARS-CoV-2 RBD-ACE2 Binding

This study examines how key mutations in SARS-CoV-2 RBD affect binding to ACE2 using molecular dynamics simulations and free energy calculations, finding increased binding affinities in mutated variants.

DESIGNER DNA HYDROGELS TO STIMULATE 3D CELL INVASION BY ENHANCED RECEPTOR EXPRESSION AND MEMBRANE ENDOCYTOSIS

This study develops DNA hydrogels that enhance cell invasion by promoting receptor expression and membrane endocytosis in 3D spheroid models.

Electric field mediated fibronectin hydroxyapatite interaction: A molecular insight

This study uses molecular dynamics simulations to investigate how electric fields affect fibronectin adsorption on hydroxyapatite surfaces, revealing changes in protein structure and interactions.

Selection of start codon during mRNA scanning in eukaryotic translation initiation

This study uses molecular dynamics simulations to show that the scanning conformation of the 48S PIC can accurately select start codons while rejecting most non-AUG codons.

Concerted interactions between multiple gp41 trimers and the target cell lipidome may be required for HIV-1 entry

This study uses molecular dynamics simulations to show that multiple gp41 trimers and host cell lipidomes are required for efficient HIV-1 membrane fusion.

An In silico Algorithm for Identifying Amino Acids that Stabilize Oligomeric Membrane-Toxin Pores through Electrostatic Interactions

This paper develops an in silico algorithm to identify amino acids stabilizing PFT pores via electrostatic interactions, validated by mutagenesis experiments.