#jcim

#RobSelects paper of the week #JCIM: Open database of polar curly arrow reaction mechanisms. #cheminf https://doi.org/10.1021/acs.jcim.3c01810

Our new paper is now out in #JCIM !

BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations

https://doi.org/10.1021/acs.jcim.2c01296

Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package #BayesianInference #compchem #chemistry #biophysics

Quantum mechanics of hydrated calcium in GluA2! Fun Collaboration as part of the #dynion @dfg_public research group.

Mechanism of Calcium Permeation in a #Glutamate Receptor #IonChannel #MolecularDynamics #QMMM

https://pubs.acs.org/doi/10.1021/acs.jcim.2c01494

Vol63 Issue4 #JCIM #compchem
#biophysics

An interesting approach to #BindingPocket #Featurization for #Similarity and #Classification

Classification of Protein-Binding Sites Using a Spherical Convolutional Neural Network

https://pubs.acs.org/doi/full/10.1021/acs.jcim.2c00832#

#DrugDiscovery #Pharma #CNN #MachineLearning #DeepLearning #JCIM