Tanay Debnath

Fulbright Nehru Postdoctoral Research Fellow in Cisneros Research Group , Dept of Physics, University of Texas at Dallas

[TINKERtools @TINKERtoolsMD]

Multiscale session (1/2) : with Michel Ceotto telling us about Semiclassically Approximated Quantum Molecular Dynamics using Force Fields; G. Andrés Cisneros @CisnerosRes Interfacing QM/GEM via LICHEM, Tinker-HP and Psi4 #tinkermeeting24 #compchem

[Tanay Debnath @Tanay8690]

Thank you @CisnerosRes for all your support. Thanks to @FulbrightPrgrm. Both the papers on unnatural base-pair (3rd BP) are now online @PCCP. Please have a look. A symphony of genetic harmony with 3rd base pair 🙂.

[Tanay Debnath @Tanay8690]

Our collaborative research with @NiyatiA30 and @ronsmaldone on iodine adsorption in amide functionalized COFs has now been published in @ChemicalScience. Special thanks to @CisnerosRes. Please check it out https://t.co/C3Cj4kbi14

[(COF)fee o’clock @NiyatiA30]

Hey siri
Play “I like it like that” by Cardi B

2024 started good,
My paper is out and ready to serve you guys, go check it out @ChemicalScience
Special thanks to @Tanay8690 and @CisnerosRes and of course to our very own PI @ronsmaldone

[Ron Smaldone @ronsmaldone]

Check out the latest from the @smaldonelab and @CisnerosRes on #COFs, published in @ChemicalScience. In this collaborative project we show that COFamides are excellent adsorbates for aqueous iodine, making them promising materials for water purification! https://t.co/mipwOJCAkh

[Tanay Debnath @Tanay8690]

@reynier_s through Coulomb interactions and residues in the finger region specially TYR671 (steric gate) interacts with the exposed UBs through vdW force. Interestingly the similar residues show altered interactions on conformation change. Thanks

[Tanay Debnath @Tanay8690]

Hi @LatinXChem, presenting my work ‘Computational Investigation of Unnatural Base Pair Incorporated DNA in Aqueous Solution and in Taq Polymerase’ at #LatinXChem23 #LatinXChemComp #Comp015 #MD #DFT @PCCP @ChemRxiv @digital_rsc @LufacIDT @CisnerosRes @TINKERtoolsMD

[Tanay Debnath @Tanay8690]

@reynier_s Three conformers exhibit nWCF structures and one is found to be non-paired. Further we investigated intermolecular interactions between UBP and Taq-residues by EDA. It is observed that for three conformers the similar residues (mostly R573, R587, R746) stabilizes the UBP

[Tanay Debnath @Tanay8690]

@reynier_s But in binary complex of Taq polymerase I (Taq) with UBP-incorporated DNA, flexibility of the UBP has been arrested by the Taq, obtained from both AMOEBA (Tot:100 ns for each conf) and AMBER (Tot:750 ns for each conf). Four distinct conformers are modeled from PDBs (4C8L, 4C8O).

[Tanay Debnath @Tanay8690]

@reynier_s Total simulation time (AMBER: 15 ms, AMOEBA: 375 ns). Results: Flexible nature of UBP, conformation change (Watson-Crick-Franklin: WCF to non-WCF: nWCF), random population distribution of the conformers. In terminal position flexibility further increases.

[Tanay Debnath @Tanay8690]

@reynier_s We considered Unnatural Base Pair (UBP)-incorporated DNA (in the middle and in the terminal position) in aqueous solution and run the MD simulation with both polarizable AMOEBA force fields along with AMBER with different starting conformers.

[Luis Eduardo Seijas @LuisEdSeijas]

Hi @LatinXChem, presenting my work ‘Benzene-Acetylene complex non-covalent interactions from a topological approach’ at #LatinXChem23
#LatinXChemComp #Comp141 @PCCP.

[swapan sinha @swapansinha15]

Hi @LatinXChem, presenting my work ‘Insights into the catalytic activity of boron doped thiazoles in Diels-Alder reaction’ at #LatinXChem23 #LatinXChemPhys @PCCP #Comp126 #LatinXChemComp @digital_rsc #Phys001 @santanab_giri
Boron-doped thiazoles as a powerful Lewis acid catalyst

[Enoch Robles Diaz @EnochRoblesDiaz]

Hola @LatinXChem, este es mi trabajo "Análisis fisicoquímico de un nuevo colorante de carbazol con inclusión de azometina en puente-π." #LatinXChem23, #LatinXChemComp, #Comp148, @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT,@beyondbenign, @green_rsc, @RSC_Sus.

[Karen Escutia @kar_esso]

Hi @LatinXChem,  presenting my work "Drugs repositioning to stabilize PD-L1 homodimer in cancer immunotherapy through virtual screening"  at #LatinXChem23 #LatinXChem #LatinXChemComp  #Comp055 #UNAM #Conahcyt  #cancer #FacMed #PDL1  @digital_rsc, @PCCP, @ChemRxiv, @LufacIDT

[AURA XIMENA GOMEZ HEREDIA @AURAXIMENAGH]

Hi @LatinXChem, presenting my work "Virtual Screening and Conformational Study of Dimercaprol" at #LatinXChem23 #LatinXChemComp #Comp091 @digital_rsc @PCCP @ChemRxiv @LufacIDT #DFT #VirtualScreening @udistrital @UANTONIONARINO

[Axel Adrián Sánchez Álvarez @AxelAdrinS23507]

Hi @LatinXChem ! I´m proud to present my work titled as Repositioning of Etravirine as a Potential CK1ε Inhibitor by Virtual Screening at #LatinXChem23 at the category #LatinXChemComp #Comp029
@digital_rsc @PCCP @ChemRxiv @LufacIDT

[Diego Román @Diego_Ro_Man]

Hi @LatinXChem, this is my work ‘Computational study of Choline based Ionic Liquids on the extraction of Caffeine from Coffee Husk’ at #LatinXChem23 #LatinXChemComp #Comp093

I hope you like it.

@digital_rsc @PCCP @ChemRxiv @LufacIDT @beyondbenign @green_rsc @RSC_Sus

[Pamella Carneiro | pamellachem on bluesky @pamellachem]

Hello @LatinXChem community! This is a short thread with my work in #Comp002 #LatinXChemComp #LatinXChem23 #compchem #MolecularDynamics #IDPs #malaria

@digital_rsc @PCCP @ChemRxiv @LufacIDT
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[Ricardo Antonio Moreno Inzunza @Ricardo74921505]

¡Hola! Mi nombre es Ricardo Moreno. Comparto mi poster para @LatinXChem "Estructura y propiedades optoelectrónicas de complejos de Cu(I): Un estudio DFT". Espero les interese el tema y avancemos juntos en esto.
#LatinXChemComp #Comp086 #ILoveUAS #DFT #Copper #MolecularModeling

[M.Gallegos @mggalleg0s]

Hi @LatinXChem, this is my work “On the Pnictogen effect on the electronic and structural properties of acetylene derivatives” #LatinXChem23 #LXChemComp #Comp016 #QuantumChemistry #Alkynes #QCT #Pnictogens. @digital_rsc @PCCP @ChemRxiv