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Dan T Major

@DanTMajor1

Major Lab for Computational Chemistry - Biological Chemistry - Material Science. Chemistry Department, Bar-Ilan University.

themajorgroup.org
Joined August 2018
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Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)Photo by Dan T Major (@DanTMajor1)
RxnNet is now published in JCTC! If you work on complex mechanisms (carbocations, rearrangements, fragmentation), we’d love your feedback + use cases. RxnNet: An AI Framework for Reaction Mechanism Discovery─A Case Study of Carbocations pubs.acs.org/doi/full/10.102…
RxnNet: An AI Framework for Reaction Mechanism DiscoveryA Case Study of Carbocations

RxnNet: An AI Framework for Reaction Mechanism DiscoveryA Case Study of Carbocations

Abstract. Understanding complex chemical reaction cascades remains a major challenge in chemistry. Scalable investigation of their thermodynamic and kineti

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Peptide-Protein docking is challenging and often restraints can help... but how do you know what kind of restraints actually work? See our recent work in Journal of Chemical Information and Modeling pubs.acs.org/doi/10.1021/acs…
Restraint Quality, Not Quantity, Predicts Peptide–Protein Docking Outcomes

Restraint Quality, Not Quantity, Predicts Peptide–Protein Docking Outcomes

Abstract. Understanding protein-peptide interactions is essential for uncovering cellular signaling mechanisms and advancing therapeutic development, as th

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In electrolyte redox: Solvation shells matter. Ensemble averaging matters. Relaxation matters. Excited to share! Predicting Electrolyte Redox Potential Trends through Long-Range Electrostatics and Configuration Ensembles. JCTC: pubs.acs.org/doi/full/10.102…
Predicting Electrolyte Redox Potential Trends through Long-Range Electrostatics and Configuration...

Predicting Electrolyte Redox Potential Trends through Long-Range Electrostatics and Configuration...

Abstract. In the quest for advanced energy storage solutions, the stability and performance of electrolyte materials are of paramount importance. In partic

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See the cover! @ACSPublications #MyACSCover Doping Strategies in Ni-Rich NCM Cathode Materials for Next-Generation Li-Ion Batteries: A Systematic Computational Study | ACS Applied Energy Materials pubs.acs.org/doi/10.1021/acs…
Doping Strategies in Ni-Rich NCM Cathode Materials for Next-Generation Li-Ion Batteries: A System...

Doping Strategies in Ni-Rich NCM Cathode Materials for Next-Generation Li-Ion Batteries: A System...

Abstract. Layered lithiated oxide cathode materials with mixed transition metals (TMs), such as Ni–Co–Mn (NCM), are the workhorses of Li-ion batteries in t

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Excited to share our recent work on Doping Strategies in Ni-Rich NCM Cathode Materials for Next-Generation Li-Ion Batteries: A Systematic Computational Study | ACS Applied Energy Materials pubs.acs.org/doi/full/10.102…
Image from Dan T Major (@DanTMajor1)
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Excited to share our work on template based docking in enzymes! Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock: Mechanistic and Inhibitor Docking | Journal of Chemical Information and Modeling pubs.acs.org/doi/full/10.102…
Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock:...

Template-Based Docking Using Automated Maximum Common Substructure Identification with EnzyDock:...

Abstract. EnzyDock is a multistate, multiscale CHARMM-based docking program which enables mechanistic docking, i.e., modeling enzyme reactions by docking m

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Excited to share our recent work on high-entropy cathodes for sodium ion batteries with @NokedLab Theoretical Study on High-Entropy Oxyfluoride Cathodes for Sodium-Ion Batteries | ACS Applied Energy Materials pubs.acs.org/doi/full/10.102…
Theoretical Study on High-Entropy Oxyfluoride Cathodes for Sodium-Ion Batteries

Theoretical Study on High-Entropy Oxyfluoride Cathodes for Sodium-Ion Batteries

Abstract. High-entropy (HE) materials comprise a family of emerging solid-state materials, where multiple elements can occupy the same lattice positions an

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CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes | Journal of Chemical Theory and Computation pubs.acs.org/doi/10.1021/acs…
CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction...

CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction...

Abstract. Enzymes play crucial roles in all biological systems by catalyzing a myriad of chemical reactions. These reactions range from simple one-step pro

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Finally published: CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/acs…
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2 fully funded PhD Doctoral positions in computational chemistry/biology/AI are available in the Major group at Bar-Ilan University within the framework of a Horizon project (European MSCA Doctoral Network 'ModBioTerp'). Contact me at: [email protected]
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PhD studies in Terpene Biosynthesis Modeling euraxess.ec.europa.eu/jobs/2…
PhD studies in Terpene Biosynthesis Modeling | EURAXESS

PhD studies in Terpene Biosynthesis Modeling | EURAXESS

Developing code for advanced multiscale docking simulations and applying multiscale methods to model and design terpene synthase enzymes. You will be working in close collaboration with experimental...

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Very excited that our proposal ModTerpBio - Modelling the Biochemistry of #Terpene Synthases, received funding for 10 ESRs by @EU_Commission, #MarieCurieDoctoral Networks, Thanks to all involved: @HTSBiotechMoss, @tomas_pluskal, @vandijkadj, @ROlipitz, @PaoloBonini6, @GroupLoll
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Great opportunity!
Mudit Dixit (@dixitmuditk) profile pictureMudit Dixit@dixitmuditk10 Apr 2024
Ready to launch your career, M.Sc grads in Chemistry/Physics? Join our funded projects as project associates. Email me to get started. RTs appreciated! #PhD #CompChem
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Congrats! Looking forward to working together!
Henrik Toft Simonsen 🇩🇰🇨🇵 (@HTSBiotechMoss) profile pictureHenrik Toft Simonsen 🇩🇰🇨🇵@HTSBiotechMoss9 Apr 2024
ModTerpBio - Modelling the Biochemistry of Terpene Synthases, was funded. 10 ESRs funded by @EU_Commission, #EUFunded, #EUResearch - #MarieCurie Doctoral Networks - Follow this space for info. To brag a little - we scored 97.2 % ;) Thanks to all involved.
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Making sense of ligand sensing: Differential Substrate Sensing in #Terpene Synthases from Plants and Microorganisms. Insights from Structural, Bioinformatic, and EnzyDock Analyses - Schwartz - Angewandte Chemie International Edition - Wiley Online Library onlinelibrary.wiley.com/doi/…
Differential Substrate Sensing in Terpene Synthases from Plants and Microorganisms: Insight from...

Differential Substrate Sensing in Terpene Synthases from Plants and Microorganisms: Insight from...

Terpene synthases sense their substrates in a binary manner via one of two reactive oxygen atoms. We hypothesize that this alteration in binding, and subsequent chemistry, is due to these enzymes...

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Theoretical Insights into High-Entropy Ni-Rich Layered Oxide Cathodes for Low-Strain Li-Ion Batteries | Chemistry of Materials pubs.acs.org/doi/10.1021/acs… @DanTMajor1 @MalachiNoked @bano_amreen7
Theoretical Insights into High-Entropy Ni-Rich Layered Oxide Cathodes for Low-Strain Li-Ion...

Theoretical Insights into High-Entropy Ni-Rich Layered Oxide Cathodes for Low-Strain Li-Ion...

Abstract. Ni-rich, Co-free layered oxide cathode materials are promising candidates for next-generation Li-ion batteries due to their high energy density.

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Is 'Water in Salt' Electrolytes the Ultimate Solution? See our recent paper in Angewandte for the answer: doi.org/10.1002/anie.2023113…
Is “Water in Salt” Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes...

Is “Water in Salt” Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes...

While the use of highly concentrated electrolytes has become a popular approach to stabilize electrodes in aqueous environments, we demonstrated in this paper that diluted electrolytes can also be...

onlinelibrary.wiley.com
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Is ‘Water in Salt’ Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes in Diluted Electrolyte Solutions Via a Wise Anions Selection - Nimkar - Angewandte Chemie International Edition - Wiley Online Library onlinelibrary.wiley.com/doi/…
Is “Water in Salt” Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes...

Is “Water in Salt” Electrolytes the Ultimate Solution? Achieving High Stability of Organic Anodes...

While the use of highly concentrated electrolytes has become a popular approach to stabilize electrodes in aqueous environments, we demonstrated in this paper that diluted electrolytes can also be...

onlinelibrary.wiley.com
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Group had a great time at #EuChemSCompChem2023 Thanks to @zoecournia for organizing amazing meeting in beautiful Thessaloniki!
Image from Dan T Major (@DanTMajor1)
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Join a great team at BIU!
Barak Hirshberg (@barak_hirshberg) profile pictureBarak Hirshberg@barak_hirshberg15 Aug 2023
My very good friend and brilliant (but Twitterless) scientist Amikam Levy is looking for PhD students and Postdocs to join his group. Cutting edge research in nonequilibrium quantum dynamics. Spread the word! See details in the ad below and in his website levyresearch.com/contact-us/
Image from Barak Hirshberg (@barak_hirshberg)
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