Prediction of the Diffusion Coefficient through Machine Learning Based on Transition-State Theory Descriptors #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Diffusion-Based Generative Network for de Novo Synthetic Promoter Design #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

BiMPADR: A Deep Learning Framework for Predicting Adverse Drug Reactions in New Drugs #machinelearning #compchem mdpi.com/1420-3049/29/8…

How does the symmetry of non-fullerene acceptors dictate organic solar cell performance? Check out the latest work spearheaded by Rudranarayan Khatua Out now in J Mater Chem C J. Mater. Chem. family pubs.rsc.org/en/content/art… Chemistry IITGN SERB IIT Gandhinagar #compchem

🚨 #compchem Preprint alert 🚨: My last first-authored work about enhanced sampling during my time in Shirts Research Group - Replica exchange of expanded ensembles (REXEE): A generalized ensemble approach with enhanced flexibility and parallelizability arxiv.org/abs/2308.06938 (1/6)

What a great day, so far! ☀️😎
As we enjoyed #SolarEclipse2024 , our latest #compchem paper on rationalizing many-body effects in recent DeePMD potentials for water went live in The Journal of Chemical Physics! (What can this mean?! 😆🤪)
This Featured Article is part of the Special Collection 'Water:…

Interpretable Machine Learning Framework to Predict the Glass Transition Temperature of Polymers #machinelearning #compchem mdpi.com/2073-4360/16/8…

Thanks to Paul Sauer Markus Sutter, The Nogales Lab Tina DM #SinCienciaNOhayFuturo 👩🏻‍🔬🧬 and everyone involved for the amazing collaboration! Structural biology and #compchem can really complement each other for the study of #photosynthesis

Gap-Δenergy, a New Metric of the Bond Energy State, Assisting to Predict Molecular Toxicity #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

Top 20 Influential AI-Based Technologies in Chemistry #machinelearning #compchem dx.doi.org/10.26434/chemr…

SCQC 2024 Scandinavian Community for Quantum Chemistry meeting, August 12-4 🇩🇰 sites.google.com/view/scqc2024/ #compchem

Check out our latest publication Sharon Loverde Phu Khanh Tang Abhik Ghosh Moulick Rutika Patel Anjela Manandhar, PhD #nucleosome #JPCB #compchem

Out in the Journal of Chemical Physics The Journal of Chemical Physics Master student #Khantil and postdocs Dr. Banikant Khatua & KP unravel the structure-property landscape of non-fullerene acceptors #compchem IIT Gandhinagar Chemistry IITGN SERB pubs.aip.org/aip/jcp/articl…

Gazing at filorexant, an orexin receptor antagonist. These are the best ranking results for each method and Chemical Space, respectively. Another millions can be mined with the respective tools to discover pleasant surprises and novel leads.

#compchem #medchem #virtualscreening

Probe Substrate Dependencies in CYP3A4 Allosteric Inhibition: A Novel Molecular Mechanism Involving F–F′ Loop Perturbations #Allostery #MolecularDynamics
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue6 #compchem

If you didn't see it already, Lexie McIsaac at Open Force Field Initiative has a very nice blog post out about some of the science going into our upcoming 2.2 release. openforcefield.org/community/news… #compchem

Force and stress calculation with neural network wavefunction for solids #machinelearning #compchem pubs.rsc.org/en/Content/Art…

The new version of the CREST program by Pracht and co-workers is a valuable tool to explore the low-energy molecular chemical space and provides a novel interface to ORCA (FACCTs)

#compchem #ORCAqc

pubs.aip.org/aip/jcp/articl…

Advancing Ligand Docking through Deep Learning: Challenges and Prospects in Virtual Screening #machinelearning #compchem pubs.acs.org/doi/abs/10.102…