Robert Pollice#RobSelects paper of the week #JCIM: Computational discovery of intermolecular reactions based on atomistic frontier orbital-based features. #compchem https://doi.org/10.1021/acs.jcim.5c00908
#RobSelects paper of the week #JCIM: Open database of polar curly arrow reaction mechanisms. #cheminf https://doi.org/10.1021/acs.jcim.3c01810
Vincent VoelzOur 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
Andrew PlestedQuantum 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
Federico ComitaniAn interesting approach to #BindingPocket #Featurization for #Similarity and #Classification ๐
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