Juliyan (Kavinda) Gunasinghe

Glad to see our work on c-Myc/Max heterodimer done with @RahmanLab was featured on the cover of this week's @ACS_Omega edition!

Together with @XinjiangCai, we show how MGP's γ-carboxylation locks in its Ca²⁺-binding, and how Pro64Gly blocks BMP4 binding without touching Ca²⁺ coordination — shifting vascular disease from calcification toward fibrosis in @atvbahajournals. ahajournals.org/doi/10.1161/AT…

Toward In Situ Dynamics of DNA-Bound Full-Length p53 Tetramer #MolecularDynamics #MSMs pubs.acs.org/doi/10.1021/ac… @EmiliaPBarros @RommieAmaro @UCSanDiego #JCIM Vol66 Issue2 #compchem

Checkout our review on ultra large virtual screening in "Drug Discovery Today"! #ulvs #virtualscreening #drugdiscovery

Our latest review, published in 'Drug Discovery Today', highlights current trends in ultra-large virtual screening and identifies potential bottlenecks across several pipelines. Check it out! #ULVS #drugdiscovery #virtualscreening #compchem Link: doi.org/10.1016/j.drud…

Combining Bayesian and Evidential Uncertainty Quantification for Improved Bioactivity Modeling pubs.acs.org/doi/10.1021/ac… @BolaK_DDD @kschweig_ @GJPvWesten @hermanvvlijmen #CDDLeiden #JCIM Vol65 Issue24 #MachineLearning #DeepLearning

@shozeb_haider Really enjoyed your talk Prof. @shozeb_haider!

Absolutely delighted to present some of our recent work at the AMMA 2025 meeting.

Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @ChiaravalleAnna @parsec93 @CAMD_DISB @uniurbit #JCIM Vol65 Issue13 #PharmaceuticalModeling

Had a great time presenting @neuralgap_io and latest progress on our structure-based drug discovery platforms! #compchem #neuralgap #drugdiscovery #deeplearning #genesys

Together with @RahmanLab, we modeled the full-length LMP1 protein through accelerated molecular dynamics simulations. Our work highlight the C-terminal region, as a promising drug target of the LMP1 protein! #moleculardynamics #EBV #LMP1 doi.org/10.1021/acsome…

MYTH: Great founders drop out of college. REALITY: PhD is a HUGE plus for a founder. 1⃣ If you look at this list: - Mark Zuckerberg (co-founder of Facebook) dropped out of Harvard - Travis Kalanick (co-founder of Uber) dropped out of UCLA - Jan Koum (co-founder of WhatsApp) dropped out of San Jose State University - Michael Dell (founder of Dell Tech.) dropped out of the University of Texas - Larry Ellison (co-founder of Oracle) left UIUC - Bill Gates (co-founder of Microsoft) dropped out of Harvard - Evan Williams (co-founder of Twitter) left the University of Nebraska - Steve Jobs (co-founder of Apple) dropped out of Reed College You may think: Being a dropout = Success as a founder? “YES” - many young people think. And yet - these are EXCEPTIONS. The average age of a successful entrepreneur is 45. 2⃣ Dropouts are often very passionate. But passion alone can’t turn your startup into a billion-dollar business. What’s important: - Your ability to correctly calculate risks - Your ability to pivot your business fast and multiple times - Your ability to hire, delegate and prioritize. 3⃣ These essential qualities come with experience. This is why very young founders often fail. This is why it may take a few failed startups to succeed. This is why education is so IMPORTANT ! (especially for technical startups) ▫️ ❗️ My advice: Most students see PhD as just a stepping stone into academic or industry positions. But I suggest viewing it as time for YOUR personal development. It helps you build resilience, learn risk taking, and develop technical hyperfocus. If you aim high, all of this is vital for big innovations. ▫️ p.s. Data in the image are from the amazing studies by the group of Ilya Strebulaev (@IlyaStrebulaev), a professor at Stanford Business School.

NRIMD, a Web Server for Analyzing Protein Allosteric Interactions Based on Molecular Dynamics Simulation #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/ac… @DongXu10710609 #JCIM ASAP #ApplicationNote

We are releasing our joint tooling and service layer for helping enterprises build AI models that can combine multiple different inputs to predict with exceptional accuracy. Welcome to ModalX - coming soon. #AI #Multimodal #Enterprise #Advanced #ModalX

Explore more on coarse-grained molecular dynamics with @neuralgap_io!

Conventional Molecular Dynamics is an integral part of computational drug discovery pipelines! Explore more with @neuralgap_io! #compchem #md #drug #discovery

Can Current Molecular Docking Methods Accurately Predict RNA Inhibitors? #RNA #Docking pubs.acs.org/doi/10.1021/ac… @juliyan_g @RahmanLab #JCIM Vol64 Issue15 #compchem

Implementation and development of ML-based scoring functions in molecular docking at @neuralgap_io !

Unsupervised ML in Drug Discovery! Explore more with @neuralgap_io!

Deep-learning based QSAR modeling at @neuralgap_io!

@RahmanLab @JCIM_JCTC @ACSPublications 🙏

@juliyan_g @JCIM_JCTC @ACSPublications well done you all...happy to be part of this work

Our latest work was published today on @JCIM_JCTC by @ACSPublications. Here, we show the current state of RNA-ligand docking and the performance of several docking methods on predicting RNA inhibitors. @RahmanLab #RNA pubs.acs.org/doi/10.1021/ac…