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Research Articles (Balasubramanian Sundaram): Recent submissions

Now showing items 21-33 of 33

Molecular Dynamics and Free Energy Simulations of Phenylacetate and CO2 Release from AMDase and Its G74C/C188S Mutant: A Possible Rationale for the Reduced Activity of the Latter

Karmakar, Tarak; Balasubramanian, Sundaram (American Chemical Society, 2016)

Arylmalonate decarboxylase (AMDase) catalyzes the decarboxylation of alpha-aryl-alpha-methyl malonates to produce optically pure alpha-arylpropionates of industrial and medicinal importance. Herein, atomistic molecular ...
Crystal Dynamics in Multi-stimuli-Responsive Entangled Metal-Organic Frameworks

Kanoo, Prakash; Haldar, Ritesh; Reddy, Sandeep K.; Hazra, Arpan; Bonakala, Satyanarayana; Matsuda, Ryotaro; Kitagawa, Susumu; Balasubramanian, Sundaram; Maji, Tapas Kumar (Wiley-V C H Verlag Gmbh, 2016)

An understanding of solid-state crystal dynamics or flexibility in metal-organic frameworks (MOFs) showing multiple structural changes is highly demanding for the design of materials with potential applications in sensing ...
Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2016)

We elucidate the dynamics and mechanism of proton transport in a protic organic ionic plastic crystal (POIPC) [TAZ][pfBu] by means of BornOppenheimer molecular dynamics simulations at 400 K and zero humidity. The arrangement ...
Product Release Pathways in Human and Plasmodium falciparum Phosphoribosyltransferase

Karmakar, Tarak; Roy, Sourav; Balararn, Hemalatha; Prakash, Meher K.; Balasubramanian, Sundaram (American Chemical Society, 2016)

Atomistic molecular dynamics (MD) simulations coupled with the metadynamics technique were carried out to delineate the product (PPi.2Mg and IMP) release mechanisms from the active site of both human (Hs) and Plasmodium ...
Structural and dynamical correlations in PfHGXPRT oligomers: A molecular dynamics simulation study

Karmakar, Tarak; Roy, Sourav; Balaram, Hemalatha; Balasubramanian, Sundaram (Taylor & Francis Inc, 2016)

PfHGXPRT is a key enzyme involved in purine nucleotide salvage pathway of the malarial parasite, Plasmodium falciparum. Atomistic molecular dynamics simulations have been performed on two types of PfHGXPRT dimers (D1 and ...
Slow ligand-induced conformational switch increases the catalytic rate in Plasmodium falciparum hypoxanthine guanine xanthine phosphoribosyltransferase

Roy, Sourav; Karmakar, Tarak; Rao, Vasudeva S. Prahlada; Nagappa, Lakshmeesha K.; Balasubramanian, Sundaram; Balaram, Hemalatha (Royal Society of Chemistry, 2015)

P. falciparum (Pf) hypoxanthine guanine xanthine phosphoribosyltransferase (HGXPRT) exhibits a unique mechanism of activation where the enzyme switches from a low activity (unactivated) to a high activity (activated) state ...
Atomistic simulations of ammonium-based protic ionic liquids: steric effects on structure, low frequency vibrational modes and electrical conductivity

Sunda, Anurag Prakash; Monda, Anirban; Balasubramanian, Sundaram (Royal Society of Chemistry, 2015)

Protic ionic liquids (PILs) are of great interest as electrolytes in various energy applications. Molecular dynamics simulations of trialkylammonium (with varying alkyl group such as methyl, ethyl, and n-propyl) triflate ...
Autoresolution of Segregated and Mixed p-n Stacks by Stereoselective Supramolecular Polymerization in Solution

Narayan, Bhawani; Bejagam, Karteek K.; Balasubramanian, Sundaram; George, Subi J. (Wiley-V C H Verlag Gmbh, 2015)

A chirality driven self-sorting strategy is introduced for the controlled supramolecular organization of donor (D) and acceptor (A) molecules in multicomponent assemblies. The trans-1,2-bis(amido)cyclohexane (trans-BAC) ...
Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture

Bonakala, Satyanarayana; Balasubramanian, Sundaram (Indian Academy of Sciences, 2015)

Modelling the adsorption of small molecule gases such as N-2, CH4 and CO2 in porous solids can provide valuable insights for the development of next generation materials. Employing a grand canonical Monte Carlo simulation ...
Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence

Payal, Rajdeep Singh; Bejagam, Karteek K.; Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2015)

The dissolution of cellulosic biomass in room temperature ionic liquids (RTILs) is studied through free energy calculations of its monomer, viz., cellobiose, within a molecular dynamics simulation approach. The solvation ...
Supramolecular Polymerization: A Coarse Grained Molecular Dynamics Study

Bejagam, Karteek K.; Balasubramanian, Sundaram (American Chemical Society, 2015)

A coarse-grained (CG) force field to model the self-assembly of benzene-1,3,5-tricarboxamide (BTA) class of compounds in nonpolar solvents has been developed. The model includes an intrinsic point dipole embedded on one ...
Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2015)

Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and ...
A Refined All-Atom Potential for lmidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions

Mondal, Anirban; Balasubramanian, Sundaram (American Chemical Society, 2015)

A refined set of potential parameters for I-alkyl-3-methylimidazolium based room temperature ionic liquids with anions such as acetate, dicyanamide, and thiocyanate has been obtained. Site charges of ions were derived ...

Now showing items 21-33 of 33

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