@arkaseng

Assist Prof @morehouse | Postdoc w. @houk1000 at @uclachem & with @kmerz1 at @MSUchem | Phd with @theraghagroup at @IndianaUniv

 Atlanta, GA
Joined August 2014
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  • Following211
  • Followers110
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Excited to share that I’ve started as an Assist. Prof of Chem in @Morehouse . Thanks to my advisors @theraghagroup @kmerz1 @houk1000 @NarangLab for their support and guidance. Thanks to collaborators @amar_flood @FasanLab .🙏 👨‍🏫👩‍🏫 @IUBChemistry @iitbombay @uclachem @MSUChem
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With @AmerChemSociety President-elect ⁦@dwphillips1⁩ . ⁦@sermacs2024⁩ starts tomorrow in #atlanta . Looking forward to catch up with some old friends and make some new friends. #SERMACS24 #newpi #hbcu #acs #compchem
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Excited to share our collab work with @FasanLab published in @NatureChemistry. #Compchem 💻involving both #QM calc. & MD #simulations for #enzymedesign that enhanced the product scope. Shoutout to @davidvarchem, Xinkun, & @Satyajit_chem for 🧪👨‍🔬. @uclachem shorturl.at/bfAH9
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Excited to share our collaborative work with @fasanlab on synthesis and mechanistic studies of enzyme mediated lactam ring formation via C–H amidation ⁦is out now in @NatureCatalysis⁩ #enzyme #biocatalysis #compchem #orgchem #catalysis nature.com/articles/s41929-0…
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Excited to share my #compchem work on [8+6] #cycloaddition! We explain the observed temperature dependence on periselectivity and highlight some limitations of CCSD(T). #physorg #dft #theorchem #dynamics @JPhysChem pubs.acs.org/doi/full/10.102…

Origins of Periselectivity and Regioselectivity in Ambimodal Tripericyclic [8+6]/[6+4]/[4+2]...

Abstract. Quantum mechanical calculations and molecular dynamics simulations have elucidated the reaction mechanism for intramolecular cycloadditions of a

pubs.acs.org
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Congrats Krishnan!! @theraghagroup. This is well deserved! 😀 @IUBChemistry @ScIUBlog @AmerChemSociety @IUBloomington #ACSAwards
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#ACSFall2023 will be memorable one for me. Gave four talks in four different divisions (#BIOL, #ORG, #COMP, and #PHYS). Learnt a lot of exciting chemistry in various sessions. As always it was great to see old friends, mentors and advisors in the conference. #ACS #compchem #ucla
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Xpeeps/tweeps at #ACSFall2023, come to my talk at 8:00am in room 209 S bldg and learn about computer-aided design. Thanks to @ACS_DivBioChem for the travel award!
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Last week I had a great time at #Corteva2023Scholars meeting. Learnt a lot about #agriscience and exciting chemistry from other scholars. Thanks to ⁦@corteva⁩ for hosting us and sharing ur #science. Special thanks to ⁦@JanelleKKirsch⁩ , ⁦@T_K_Shah⁩ and team.
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We also present a simple qualitative way to model close-shell repulsions. #sapt #almoeda #compchem #fukui #fmo #ChemistryThatMatters pubs.acs.org/doi/10.1021/acs…

Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular...

Conspectus. This Account describes our quest to understand and predict organic reactivity, a principal goal of physical and theoretical organic chemistry.

pubs.acs.org
Dennis Svatunek@Click_Chemist26 Aug 2022
Check out our new Houk group Accounts on energy decomposition analyses of cycloadditions and why FMO theory still has a lot of value! @houk1000 @Bo12209978 @arkaseng @uclachem @cycloadditions #compchem pubs.acs.org/doi/10.1021/acs…

Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular...

Conspectus. This Account describes our quest to understand and predict organic reactivity, a principal goal of physical and theoretical organic chemistry.

pubs.acs.org
Check out my new work with @Click_Chemist, @Bo12209978 and @houk1000 on fmo and #eda models on #cycloadditions. #compchem #physorg
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pubs.acs.org/doi/10.1021/acs…

Cycloaddition Reactivities Analyzed by Energy Decomposition Analyses and the Frontier Molecular...

Conspectus. This Account describes our quest to understand and predict organic reactivity, a principal goal of physical and theoretical organic chemistry.

pubs.acs.org
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Parameter sets for monovalent ions for new water models. Recommended for simulations of proteins with ff19sb. #forcefields #compchem #chemtwitter pubs.acs.org/doi/10.1021/acs…

Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models

Abstract. Monovalent ions play significant roles in various biological and material systems. Recently, four new water models (OPC3, OPC, TIP3P-FB, and TIP4

pubs.acs.org
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mobile.reuters.com/article/a…
Arkajyoti Sengupta retweeted
Susanta Das, PhD@DrSusantaDas19 Jul 2020
Check out our latest article on the development of #NMR chemical shift computation protocol to aid metabolites structure elucidation. #compchem #NMR #MachineLearning @kmerz1 @Art_Edison @an_chem pubs.acs.org/doi/abs/10.1021…

Metabolite Structure Assignment Using In Silico NMR Techniques

Abstract. A major challenge for metabolomic analysis is to obtain an unambiguous identification of the metabolites detected in a sample. Among metabolomics

pubs.acs.org
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Arkajyoti Sengupta retweeted
Mike Leach
@Coach_Leach17 Feb 2019
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Cryo-EM is the future. RIP X-ray. #structure #molecule #compchem #chemistry #biology biorxiv.org/content/10.1101/…
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Oxford dictionary should come up with new words to describe new events happening in our daily lives. What would be a word for playing hooky in a virtual meeting? 😀 #dictionary #englishvocabulary #lockdown #COVID19 #virtualmeetings #virtualclassroom #Zoom
Here's something to look forward to biorender.com/covid-vaccine-… #COVID19 #lockdown #vaccine
Quite a tool for #compchem ppl playing with #macrocycles. pubs.acs.org/doi/10.1021/acs…

Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and...

Abstract. The conformer generator ETKDG is a stochastic search method that utilizes distance geometry together with knowledge derived from experimental cry

pubs.acs.org
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