Accurate Host–Guest Binding Free Energies Using the AMOEBA Polarizable Force Field #MolecularDynamics
pubs.acs.org/doi/10.1021/ac…
Moses Chung
Vol63 Issue9 #JCIM #compchem

メタブル 単独首位？🏏

Integrate your creative workflow. Review creative assets on any device. Give clear feedback from your mobile or tablet with no app downloads or installs required.

Looking for New Jersey's top betting promos? 👀

You've found 'em!

Get up to $4K in bonus bets. 👇

Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on #Fluorohydrins #MachineLearning #NeuralNetworks #compchem
pubs.acs.org/doi/10.1021/ac…
Vol63 Issue9 #JCIM #PharmaceuticalModeling

Check out our latest benchmarking work to identify 'optimal' U corrections for the 'r2SCAN' functional on JCTC. We find r2SCAN(+U) to be qualitatively similar to SCAN(+U) and marginally faster. JCIM & JCTC Journals Materials Engineering IISc IISc Bangalore
pubs.acs.org/doi/10.1021/ac…

Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation #drugdesign #drugdiscovery
pubs.acs.org/doi/10.1021/ac…
Vol63 Issue9 #JCIM #PharmaceuticalModeling

Happy to share our view on transfer- and active learning as strategies for reaction development in a low-data regime in JCIM & JCTC Journals !
pubs.acs.org/doi/10.1021/ac…

Why Family First Life? Here is why!

Robert Wexler JCIM & JCTC Journals Materials Engineering IISc IISc Bangalore Same as SCAN, if I am not wrong.

Atomistic Picture of Opening–Closing Dynamics of DNA Holliday Junction Obtained by #MolecularSimulations #MolecularDynamics
pubs.acs.org/doi/10.1021/ac…
Zhengyue Zhang
Follows you Giovanni Bussi bussilab Petr Šulc
Vol63 Issue9 #JCIM #compchem

JAM 治療に集中🏥

Illuminating the Chemical Space of Untargeted Proteins #cheminformatics #drugdiscovery
pubs.acs.org/doi/10.1021/ac…
cote falaguera Jordi Mestres
Vol63 Issue9 #JCIM #Chemical_Information

The Effects of N-Linked Glycosylation on SLC6 Transporters #MolecularDynamics #MolecularSimulations
pubs.acs.org/doi/10.1021/ac…
Matthew C. Chan Diwakar Shukla Shukla Group
Vol63 Issue9 #JCIM #compchem

ニック もし良かったら　x-PARKにも🏀
遊びに来て下さいm(_ _)m

Here, we introduce a new computational method to access allosteric pockets in integrins! Fresh from press JCIM & JCTC Journals Great collaboration with Allocyte Phramaceuticals and Uni Zurich pubs.acs.org/doi/10.1021/ac… caflischgroup UZH Science Van 't Hoff Institute for Molecular Sciences UvA UvA Faculty of Science

Jcim lowered his school record from 1:58.83 to 1:57.08!

ニック ありがとうございますm(__)m

#HighlightOfTheWeek Identification of new prospective allosteric sites in Bak, a pro-apoptotic protein member of the Bcl-2 family.
#compchem #drugdesign
pubs.acs.org/doi/10.1021/ac…

Sai G Gopalakrishnan JCIM & JCTC Journals Materials Engineering IISc IISc Bangalore Nice work, Sai G Gopalakrishnan ! Did you use the same or different electronic minimizers for SCAN and r2SCAN?

Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by #Metadynamics Simulations #MolecularDynamics #drugdesign
pubs.acs.org/doi/10.1021/ac…
Francesca Galvani Laura Scalvini Alessio Lodola Andrea Rizzi
Vol63 Issue9 #JCIM #PharmaceuticalModeling

MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for #DrugDiscovery and #MachineLearning #cheminformatics
pubs.acs.org/doi/10.1021/ac…
david buterez Steven John Kiddle Pietro Lio'
Vol63 Issue9 #JCIM #MachineLearning #DeepLearning

Enhancing Molecular Representations Via Graph Transformation Layers #cheminformatics #compchem
pubs.acs.org/doi/10.1021/ac…
Vol63 Issue9 #JCIM #MachineLearning #DeepLearning