Browsing NCL Publications by Issue Date

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Experimental Determination of the Electrostatic Nature of Carbonyl Hydrogen-Bonding Interactions Using IR-NMR Correlations

Kashid, Somnath; Bagchi, Sayan (The Journal of Physical Chemistry Letters, 2014-09-18)

Hydrogen-bonding plays a fundamental role in the structure, function, and dynamics of various chemical and biological systems. Understanding the physical nature of interactions and the role of electrostatics in hydrogen-bonding ...
Cosolvent Effects on Solute–Solvent Hydrogen-Bond Dynamics: Ultrafast 2D IR Investigations

Kashid, Somnath; Jin, Geun Young; Bagchi, Sayan; Kim, Yung Sam (The Journal of Physical Chemistry B, 2015-11-24)

Cosolvents strongly influence the solute–solvent interactions of biomolecules in aqueous environments and have profound effects on the stability and activity of several proteins and enzymes. Experimental studies have ...
Correlating Nitrile IR Frequencies to Local Electrostatics Quantifies Noncovalent Interactions of Peptides and Proteins

Deb, Pranab; Haldar, Tapas; Kashid, Somnath; Banerjee, Subhrashis; Chakrabarty, Suman; Bagchi, Sayan (The Journal of Physical Chemistry B, 2016-04-26)

Noncovalent interactions, in particular the hydrogen bonds and nonspecific long-range electrostatic interactions are fundamental to biomolecular functions. A molecular understanding of the local electrostatic environment, ...
Electrostatic Interactions Are Key to C═O n-π* Shifts: An Experimental Proof

Haldar, Tapas; Bagchi, Sayan (The Journal of Physical Chemistry Letters, 2016-06-01)

Carbonyl n-π* transitions are known to undergo blue shift in polar and hydrogen-bonding solvents. Using semiempirical expressions, previous studies hypothesized several factors like change in dipole moment and hydrogen-bond ...
Pick and Choose the Spectroscopic Method to Calibrate the Local Electric Field inside Proteins

Haldar, Tapas; Kashid, Somnath; Deb, Pranab; Kesh, Sandeep; Bagchi, Sayan (The Journal of Physical Chemistry Letters, 2016-06-13)

Electrostatic interactions in proteins play a crucial role in determining the structure–function relation in biomolecules. In recent years, fluorescent probes have been extensively employed to interrogate the polarity in ...
Two-Dimensional Infrared Spectroscopy Reveals Cosolvent-Composition-Dependent Crossover in Intermolecular Hydrogen-Bond Dynamics

Kashid, Somnath; Geun, Young Jin; Chakrabarty, Suman; Kim, Yung Sam; Bag, Sayan (The Journal of Physical Chemistry Letters, 2017-03-22)

Cosolvents have versatile composition-dependent applications in chemistry and biology. The simultaneous presence of hydrophobic and hydrophilic groups in dimethyl sulfoxide (DMSO), an industrially important amphiphilic ...
Targeted Phenotypic Screening in Plasmodium falciparum and Toxoplasma gondii Reveals Novel Modes of Action of Medicines for Malaria Venture Malaria Box Molecules

Subramanian, Gowtham; Belekar, Meenakshi Anil; Shukla, Anurag; Tong, Jie Xin; Sinha, Ameya; Chu, Trang T T; Kulkarni, Akshay S; Preiser, Peter R; Reddy, D. Srinivasa; Tan, Kevin S W; Shanmugam, Dhanasekaran; Chanramohandas, Rajesh (mSphere, 2018-01)

The Malaria Box collection includes 400 chemically diverse small molecules with documented potency against malaria parasite growth, but the underlying modes of action are largely unknown. Using complementary phenotypic ...
Highly diverged novel subunit composition of apicomplexan F-type ATP synthase identified from Toxoplasma gondii

Salunke, R.; Mourier, Tobias; Banerjee, Manidipa; Pain, Arnab; Shanmugam, Dhanasekaran (PLOS BIOLOGY, 2018-07-13)

The mitochondrial F-type ATP synthase, a multisubunit nanomotor, is critical for maintaining cellular ATP levels. In T. gondii and other apicomplexan parasites, many subunit components necessary for proper assembly and ...
Interconverting Hydrogen-Bonding and Weak n → π* Interactions in Aqueous Solution: A Direct Spectroscopic Evidence

Deb, Pranab; Geun, Young Jin; Singh, Santosh; Moon, Juran; Kwon, Hyejin; Das, Aloke; Bagchi, Sayan; Kim, Yung Sam (The Journal of Physical Chemistry Letters, 2018-08-27)

Molecular structure and function depend on myriad noncovalent interactions. However, the weak and transient nature of noncovalent interactions in solution makes them challenging to study. Information on weak interactions ...
Arresting an Unusual Amide Tautomer Using Divalent Cations

Kashid, Somnath; Singh, Reman; Kwon, Hyejin; Kim, Yung Sam; Mukherjee, Arnab; Bagchi, Sayan (The Journal of Physical Chemistry B, 2019-09-18)

Ion-specific effects on peptides and proteins are key to biomolecular structure and stability. The subtle roles of the cations are far less understood, compared to the pronounced effects of the anions on proteins. Most ...
Hydrocarbon Chain-Length Dependence of Solvation Dynamics in Alcohol-Based Deep Eutectic Solvents: A Two-Dimensional Infrared Spectroscopic Investigation

Chatterjee, Srijan; Ghosh, Deborin; Haldar, Tapas; Deb, Pranab; Sakpal, Sushil; Deshmukh, Samadhan; Kashid, Somnath; Bagchi, Sayan (The Journal of Physical Chemistry B, 2019-10-14)

Deep eutectic solvents (DESs) have gained popularity in recent years as an environmentally benign, inexpensive alternative to organic solvents for diverse applications in chemistry and biology. Among them, alcohol-based ...
Electrostatic Manifestation of Micro-Heterogeneous Solvation Structures in Deep-Eutectic Solvents: A Spectroscopic Approach

Chatterjee, Srijan; Haldar, Tapas; Ghosh, Deborin; Bagchi, Sayan (The Journal of Physical Chemistry B, 2020-04-10)

Deep eutectic solvents have emerged as inexpensive green alternatives to conventional solvents for diverse applications in chemistry and biology. Despite their importance as useful media in various applications, little is ...
The Curious Case of Aqueous Warfarin: Structural Isomers or Distinct Excited States?

Sakpal, Sushil; Ghosh, Deborin; Manae, Meghna; Hazra, Anirban; Bagchi, Sayan (The Journal of Physical Chemistry B, 2021-03-17)

Warfarin is a potent anti-coagulant drug and is on the World Health Organization’s List of Essential Medicines. Additionally, it displays fluorescence enhancement upon binding to human serum albumin, making warfarin a ...
Evidence of an nN(amide) → π*Ar Interaction in N-Alkyl-N,N′-diacylhydrazines

Rai Deka, Jugal Kishore; Sahariah, Biswajit; Sakpal, Sushil; Bar, Arun Kumar; Bagchi, Sayan; Sarma, Bani Kanta (Organic Letters, 2021-05-11)

1,2-Dibenzoyl-1-tert-butylhydrazine (RH-5849) and related N-alkyl-N,N′-diacylhydrazines are environmentally benign insect growth regulators. Herein, we show that an unusual nN(amide) → π*Ar interaction mediated by a hydrazide ...
Stabilization of Azapeptides by Namide···H–Namide Hydrogen Bonds

Baruah, Kalpita; Sahariah, Biswajit; Sakpal, Sushil; Rai Deka, Jugal Kishore; Bar, Arun Kumar; Bagchi, Sayan; Sarma, Bani Kanta (Organic Letters, 2021-06-01)

An unusual Namide···H–Namide hydrogen bond (HB) was previously proposed to stabilize the azapeptide β-turns. Herein we provide experimental evidence for the Namide···H–Namide HB and show that this HB endows a stabilization ...
Transition of a Deep Eutectic Solution to Aqueous Solution: A Dynamical Perspective of the Dissolved Solute

Sakpal, Sushil; Deshmukh, Samadhan; Chatterjee, Srijan; Ghosh, Deborin; Bagchi, Sayan (The Journal of Physical Chemistry Letters, 2021-09-07)

Disruption of the deep eutectic solvent (DES) nanostructure around the dissolved solute upon addition of water is investigated by polarization-selective two-dimensional infrared spectroscopy and molecular dynamics simulations. ...
Association–Dissociation Dynamics of Ionic Electrolytes in Low Dielectric Medium

Ghosh, Deborin; Sakpal, Sushil; Chatterjee, Srijan; Deshmukh, Samadhan; Kwon, Hyejin; Kim, Yung Sam; Bagchi, Sayan (The Journal of Physical Chemistry B, 2021-12-27)

Ionic electrolytes are known to form various complexes which exist in dynamic equilibrium in a low dielectric medium. However, structural characterization of these complexes has always posed a great challenge to the ...
Predicting the Redox Potentials of Phenazine Derivatives Using DFT-Assisted Machine Learning

Ghule, Siddharth; Dash, Soumya Ranjan; Bagchi, Sayan; Joshi, Kavita; Vanka, Kumar (ACS Omega, 2022-03-29)

This study investigates four machine-learning (ML) models to predict the redox potentials of phenazine derivatives in dimethoxyethane using density functional theory (DFT). A small data set of 151 phenazine derivatives ...
Ligand Dynamics Time Scales Identify the Surface–Ligand Interactions in Thiocyanate-Capped Cadmium Sulfide Nanocrystals

Deshmukh, Samadhan; Chatterjee, Srijan; Ghosh, Deborin; Bagchi, Sayan (The Journal of Physical Chemistry Letters, 2022-03-30)

The nanocrystal surface, which acts as an interface between the semiconductor lattice and the capping ligands, plays a significant role in the attractive photophysical properties of semiconductor nanocrystals for use in a ...
On–Off Infrared Absorption of the S═O Vibrational Probe of Dimethyl Sulfoxide

Chakrabarty, Suranjana; Deshmukh, Samadhan; Barman, Anjan; Bagchi, Sayan; Ghosh, Anup (The Journal of Physical Chemistry B, 2022-06-08)

Dimethyl sulfoxide (DMSO), a polar solvent molecule, is used in a wide range of therapeutic and pharmacological applications. Different intermolecular interactions, such as dimerization and hydrogen bonding with water, are ...

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