Molecular Biophysics Unit (MBU)
Recent Submissions
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Structure andinteractions of polyamines
Polyamines are ubiquitous biological cations. Their high concentration in cells, increase in rapidly growing tissues and the regulatory mechanisms that have evolved for controlling them, point to the importance of polyamines ... -
Conformational studies on peptides containing alpha aminoisobutyric acid and polypeptides with alternating LD-Sequences
The results of semiempirical energy calculations on poly(Aib), varying ACO and ?(NC?C) separately and simultaneously, suggest a novel fourfold helical structure as an energetically favourable model for poly(Aib). This novel ... -
Conformational analysis of cyclic peptides containing Cis peptide units
The dimensions of the cis peptide unit obtained as an average from the three sets of data viz., cyclic di-, higher, and tripeptides are summarized in Table 2.11. On a close examination of the Table, the following salient ... -
Structural and mechanistic studies on RNase J paralogs and associated multi-enzyme complexes in Staphylococcus aureus
The Staphylococcus aureus RNome, which includes both coding and non-coding RNAs, has a direct bearing on the virulence of this pathogen as it influences the ability to adapt to diverse environments within the host. Multiple ... -
Conformational and Dynamic Motifs in the Biomolecular Recognition of Glycan and Acetyl Functionalities
Biomolecular recognition is a fundamental principle underlying all cellular processes, driven by specific and tightly regulated interactions. This thesis explores the structural basis of recognition mechanisms in two ... -
Conformational studies on polynuc leotides and nucleic acids
After an introduction to the nucleic acids and the conformational studies on them at the monomeric and polymeric levels, the need for investigations on the conformations of 3?-nucleotides is outlined. The significance of ... -
Studies on O-H-O Hydrogen Bonds and conformation of cyclic hexa depsipeptides
The working criteria which have been developed for both O-H...O and N-H...O types of hydrogen bond can be utilised. FIG. 3.5. FLOW CHART OF THE PROGRAM MODULE Read input data: (a) coordinates of the hydrogen bond forming ... -
Motifs in proteins: Disulfide constraints and their applications to protein engineering and peptide modelling
By carrying out a detailed data analysis of 175 PP motifs in proteins, sequence–structure relationships were identified for linking loops 1–5 residues long. Conformational families were recognized in 1-, 2-, 3-, and 4-residue ... -
X-ray crystallagraphic studies on the effect of chirality in amino acids aggregation
A programme of systematic X-ray studies on crystalline complexes involving amino acids and peptides is currently under way in this laboratory. These studies, apart from providing a wealth of information on non-covalent ... -
Theoretical studies on peptide conformation
It is now well established that the biological activities of polypeptides and proteins are intimately connected with their 3-dimensional structures and so the determinations of these provide insight into their mode of ... -
Theoretical studies on the influence of exo-anomeric effect,geometry of sugar linkage on the unperturbed dimensions of polysaccharides
Recently, application of conformational energy calculations in the field of carbohydrates has led to a number of interesting and important results. A few attempts have also been made to compute the unperturbed dimensions ... -
Enhancing Therapeutic Potential of Antimicrobial Peptides by Tuning Backbone Conformation
Full text embargo up to Dec 31, 2026 The work reported in this thesis involves tuning the backbone conformation of b-hairpin AMPs to reduce their cytotoxicity, which is determined in terms of reduced hemolytic activity, ... -
An expedition through local and global features of intrinsically disordered proteins using computational lenses
The traditional view in Structural Biology centered on the “one sequence–one structure–one function” paradigm, which emphasized a unique, folded state of protein as the basis for its biological activity. However, this ... -
Achieving oral bioavailability of therapeutic macrocyclic peptides by bridging backbone chemistry with pharmacokinetics
Full text embargo up to Dec 11, 2026 Macrocyclic peptides are emerging as very potential candidates for drug development. Due to the advancement in display technologies, macrocycles can target undruggable proteins. These ... -
Design of viral entry inhibitors and vaccines
Full text Embargo upto 12/12/2026 Human Immunodeficiency Virus type 1 (HIV-1) remains one of the most persistent global health threats, despite significant efforts in the development of vaccines and major strides in ... -
Theoretical investigation on the geminal proton-carnon-13 Coupling constants
It has been concluded from the present study that the geminal proton coupling of carboxyl (carbonyl) carbon-13 has an angular dependence of the form: A+Bcos?2?A + B \cos^2 \thetaA+Bcos2? based on the relative orientation ... -
Immunogen design to enhance Influenza and SARS-CoV-2 vaccine efficacy
Influenza and SARS-CoV-2 are pleomorphic viruses that cause respiratory diseases in humans and present significant public health threats. Vaccination has been essential in controlling the spread of these infections and ... -
Structural Insights of Inter-domain Interactions in Multi-domain Proteins
Embargo up to August 11, 2026. Proteins are essential biomolecules whose diverse functions stem from their modular architecture built from independently folding units called domains. This thesis investigates the nature and ... -
Structural and Mechanistic Studies of Gaba Transporter Isoform 1
The plasma membrane neurotransmitter transporter, GAT1, is responsible for the clearance of inhibitory neurotransmitter γ-aminobutyric acid (GABA) from the synaptic cleft. Targeting GABA reuptake by inhibiting GAT1, hence ...
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