Madhura Mohole, PhD
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madhuram.bsky.social
Madhura Mohole, PhD
@madhuram.bsky.social
Love Biology!!
Adore lipids, proteins, and biomolecular dynamics!
Enjoy digital art!
Reposted by Madhura Mohole, PhD
For those interested in quickly increasing their understanding of lipids and lipoproteins take a peak at this site called Lipid Curious" by endocrinologist/Lipidologist Vishnu Priya Pulpati that offers 10 concise podcasts www.buzzsprout.com/2508586/epis... or podcastindex.org/podcast/7364...
LipidCurious
Podcast dedicated to demystifying lipids for medical boards and real-world clinical practice.
www.buzzsprout.com
December 6, 2025 at 6:13 PM
Reposted by Madhura Mohole, PhD
ProteinCHAOS runs entirely in the browser and lets you choose how to visualize your protein structures.
It supports PDB files from the PDB and AlphaFold servers and offers several visual themes so you can "paint" abstract art with protein traces. I hope it helps you create some interesting images!
November 23, 2025 at 11:18 PM
Reposted by Madhura Mohole, PhD
Rethinking Ligand Efficiency: Normalization Pitfalls, Uncertainty, and State-Invariant Metrics
Rethinking Ligand Efficiency: Normalization Pitfalls, Uncertainty, and State-Invariant Metrics
Ligand efficiency (LE), defined as the negative binding free energy per heavy atom, is a widely used metric in medicinal chemistry. Yet its mathematical construction embeds a strong size bias that dis...
pubs.acs.org
November 24, 2025 at 12:23 PM
Reposted by Madhura Mohole, PhD
Uncovering the flexibility of CDR loops in antibodies and TCRs through large-scale molecular dynamics https://www.biorxiv.org/content/10.1101/2025.11.10.687725v1
November 12, 2025 at 7:48 PM
Reposted by Madhura Mohole, PhD
*If you would like to be considered for a talk at this workshop, please register & submit an abstract by 7 November*

We also have a fantastic line-up of invited speakers: Matteo Degiacomi, Lucie Delemotte, Weria Pezeshkian, Mohsen Sadeghi & Ilpo Vattulainen

Registration: aias.au.dk/events/show/...
November 4, 2025 at 11:46 AM
Reposted by Madhura Mohole, PhD
🌐Heading to #AIChEAnnual?

Meet Chanukya Nanduru to see Aganitha Igniva™ Agentic AI workflows for R&D and TechOps -

🧬 (Bio)molecular discovery & development
🧪 Structural modeling
⚗️ Catalyst / enzyme selection & optimization
💊 Formulation
🏭 Unit ops digital twins
November 3, 2025 at 6:53 AM
Reposted by Madhura Mohole, PhD
Meet @madhuram.bsky.social and Raj Kumar Chakraborty at the #Peptides & Complex Generics Symposium to see how Agentic & Generative #AI along with molecular simulations are accelerating Target elucidation, #LNP engineering and more for peptides & other complex biological therapeutics.
September 25, 2025 at 1:50 PM
Reposted by Madhura Mohole, PhD
🚀Real-World Applications of #AgenticAI Accelerating #Biopharma R&D and Care

👉 Join us at AIPM-India 2025 in IIT Madras to see in action, Igniva™ AI agents, built on 5+ years of global biopharma R&D collaborations by 100+ researchers at Aganitha.
September 9, 2025 at 7:58 PM
Reposted by Madhura Mohole, PhD
We're #hiring for multiple roles in our Computational Chemistry team at Aganitha (Hyderabad, India).
July 3, 2025 at 7:04 PM
Reposted by Madhura Mohole, PhD
🧬 Excited to share a glimpse into the future of #Biopharma R&D with Aganitha #Igniva #AgenticAI Demo

Igniva is our suite of research agents that integrate #LLMs with scientific data, tools & workflows to tackle complex problems like variant effect analysis.
Aganitha Igniva™ Variant Analyzer Agent Demo
YouTube video by Aganitha AI
youtu.be
May 26, 2025 at 1:09 PM
Reposted by Madhura Mohole, PhD
🔬 Aganitha solutions span all stages of the #LNP engineering pipeline

🔹 Ionizable Lipid Screening
🔹 LNP Assembly & Morphology
🔹 Encapsulation Optimization
🔹 Size & Polydispersity Control
🔹 Surface Functionalization

Know more at www.aganitha.ai/science-focu...
Lipid nanoparticle (LNP) engineering - Aganitha AI Inc
Lipid nanoparticle (LNP) engineering Solutions for assembly, stability, tropism, functionalization & more  Context Swingle et al 2021 Lipid Nanoparticles (LNPs) for RNA […]
www.aganitha.ai
April 18, 2025 at 11:25 AM
Reposted by Madhura Mohole, PhD
Multiple-Basin Gō-Martini for Investigating Conformational Transitions and Environmental Interactions of Proteins www.biorxiv.org/content/10.1...
December 16, 2024 at 8:57 AM
Reposted by Madhura Mohole, PhD
Murphy's Law of Molecular Dynamics Simulations: "If there's a rare event you want to sample, all other rare events will be sampled first".
December 3, 2024 at 4:14 AM
This is so important. Its good to have a feel for these numbers when you simulate, approximate and derive insights from any kind of experiments... esp the in-silico ones.
Timescales in Cell Biology
December 1, 2024 at 6:32 PM