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Vincent Voelz · @voelzlab
231 followers · 117 posts · Server mas.to

Our new paper is now out in !

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

doi.org/10.1021/acs.jcim.2c012

Congrats to Rob Raddi on this paper and for coding this more user-friendly and extensible Python package

#biophysics #chemistry #compchem #bayesianinference #jcim

Last updated 2 years ago
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Andrew Plested · @andrewplested
237 followers · 668 posts · Server mstdn.science
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Quantum mechanics of hydrated calcium in GluA2! Fun Collaboration as part of the @dfg_public research group.

Mechanism of Calcium Permeation in a Receptor

pubs.acs.org/doi/10.1021/acs.j

Vol63 Issue4

#dynion #glutamate #IonChannel #moleculardynamics #QMMM #jcim #compchem #biophysics

Last updated 2 years ago
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Rob Cain · @cain_rob
33 followers · 1388 posts · Server qoto.org
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RT @JCIM_JCTC
Learning Cell Annotation under Multiple Reference Datasets by Multisource Domain Adaptation
pubs.acs.org/doi/10.1021/acs.j
Vol63 Issue1

#bioinformatics #jcim #Cheminformatics

Last updated 2 years ago
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· @bzdrazil
71 followers · 21 posts · Server qoto.org
Open media

RT @JCIM_JCTC
Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based
pubs.acs.org/doi/10.1021/acs.j
@ATuerkova @BongersBrandon @GJPvWesten @bzdrazil

#virtualscreening #jcim #machinelearning #drugdesign #vol62 #issue24 #deeplearning

Last updated 2 years ago
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Federico Comitani · @inatimoc
35 followers · 15 posts · Server fediscience.org

An interesting approach to for and 👇

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

pubs.acs.org/doi/full/10.1021/

#jcim #deeplearning #machinelearning #cnn #Pharma #drugdiscovery #classification #similarity #featurization #bindingpocket

Last updated 2 years ago
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