Rajeev Ranjan Roy @rajeevroy09

PhD candidate || Computational Biochemistry || University of Bayreuth Bayreuth, Germany Joined March 2011

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150
Following

839
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627

PhD Voice - Independently Run @PhDVoice

2 years ago

Anonymous question “A PhD student took help of three graduate students (including me) during her PhD project. It included help with simulations, preparation of experiment, data collection and data analysis. At the end of analysis, the graduate students got busy and could not…

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Prof. Lee Cronin @leecronin

2 years ago

Entropy is a funny concept that is probably not quite right but Boltzmann got us onto the path of seeing something deep in reality.

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Patrick Bryant @Patrick18287926

2 years ago

Hi! I am starting a group at Stockholm University in AI for protein applications. Currently hiring a PhD student: web103.reachmee.com/ext/I007/927/j… and a postdoc: web103.reachmee.com/ext/I007/927/j…. Come work with me in beautiful Stockholm!

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Rohith Krishna @r_krishna3

2 years ago

Very excited to share RoseTTAFold All-Atom and RFdiffusion All-Atom, methods for structure prediction and design of biomolecular assemblies! biorxiv.org/content/10.110… 1/n

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Matthias Fey @rusty1s

2 years ago

We just released PyG 2.4 🎉, including PyTorch 2.1 support, model compilation, on-disk datasets, neighbor sampling improvements, and much more. Thanks to 62 contributors who have made this release possible. Full release notes 👇 github.com/pyg-team/pytor… A thread 🧵 [1/5]

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Syma Khalid @ProfSyK

2 years ago

Come work in my lab in Oxford Biochemistry- Postdoc funded via @hecbiosim in collab with @arvindr_ at Argonne National Lab. We will do massive bacterial membrane simulations augmented with ML. jobs.ac.uk/job/DDF342/pos…. We are friendly, supportive lab in a beautiful city.

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JCIM & JCTC Journals @JCIM_JCTC

2 years ago

Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit #RDKit pubs.acs.org/doi/10.1021/ac… @gduarterPhD @RobCRizzo #JCIM Vol63 Issue18 #compchem

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Daniel Escudero Masa @Dr_Escudero

2 years ago

📢📢📢We are hiring: we are looking for a postdoctoral researcher to work in the field of computational/theoretical photochemistry (1 year + 1 extra year upon mutual agreement). DM for details. Please retweet! Thanks #compchem #postdocposition

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Van der Vegt Lab @VegtLab

2 years ago

Want to know how ions affect the pKa of weak acids? Check out: Anions and Cations Affect Amino Acid Dissociation Equilibria via Distinct Mechanisms | The Journal of Physical Chemistry Letters pubs.acs.org/doi/10.1021/ac…

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Machine Learning in Chemistry @ML_Chem

2 years ago

Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

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JCIM & JCTC Journals @JCIM_JCTC

2 years ago

PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* Calculations pubs.acs.org/doi/10.1021/ac… @NakataMaho #JCIM Vol63 Issue18 #MachineLearning #DeepLearning

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Jean-Philip Piquemal @jppiquem

2 years ago

#compchem Good read: Hydrogen bond energy estimation (H-BEE) in large molecular clusters: A Python program for quantum chemical investigations doi.org/10.1002/jcc.27…

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Pavlo Dral @PavloDral

2 years ago

SMLQC 2023 (the 2nd International Symposium on Machine Learning in Quantum Chemistry) is approaching! So is the deadline for early bird registration and poster abstract submissions. smlqc2023.com

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Riccardo @riccardosp

2 years ago

Few weeks for application to this exciting CECAM workshop in Lausanne 29/11-01/12 2023. As all cecam workshop there are no registration fees and we have a great "parterre" of invited speakers! @cecamEvents @KarenPalacioR cecam.org/workshop-detai…

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Jason Chin @infoecho

2 years ago

Next thing, Pangenome-GPT

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Bento Lab 🧬 @theBentoLab

2 years ago

Here’s an interesting PCR method for working with extremely low concentrations of DNA: “Booster PCR”. It looks like a rarely used and now obsolete method for most research, but it may be worth a try to give a PCR a boost if you can't access other more sensitive amplification or…

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Lars Holdijk @HoldijkLars

3 years ago

Excited to share our latest work at the intersection of machine learning and computational chemistry; Path Integral Stochastic Optimal Control for Sampling Transition Paths between molecular conformations. With @YuanqiD*, @priyankjaini, Ferry Hooft, @BerndEnsing and @wellingmax

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Patrick Walters @wpwalters

2 years ago

I’ve added two new Jupyter notebooks to the SAR Analysis section of the Practical Cheminformatics Tutorials. - Matched Molecular Pairs - Matched Molecular Series This brings the collection to 21 notebooks, with more on the way. github.com/PatWalters/pra…

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Bruno Senjean @BSenjean

2 years ago

A Postdoc position in Montpellier (France) is open for two years to work on Quantum algorithms for Kohn-Sham Density Functional Theory. The postdoc can start soon or around January 2024. Please spread the news ;) ! More details here: emploi.cnrs.fr/Offres/CDD/UMR…