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Journal Articles
- 2021
[j4]Jony Castangna, Fausto Martelli
, Kirk E. Jordan, Jason Crain:
Simulation of large molecular systems with electronically-derived forces. Comput. Phys. Commun. 264: 107959 (2021)- [j3]Flaviu S. Cipcigan, Paul Smith, Jason Crain, Anders Hogner, Leonardo De Maria, Antonio Llinàs, Ekaterina Ratkova:
Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations. J. Chem. Inf. Model. 61(1): 263-269 (2021) - 2016
- [j2]Flaviu S. Cipcigan, Vlad P. Sokhan, Jason Crain, Glenn J. Martyna:
Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed. J. Comput. Phys. 326: 222-233 (2016) - 2010
- [j1]Mizanur R. Khondoker, Till T. Bachmann, Muriel Mewissen, Paul Dickinson, Bartosz Dobrzelecki, Colin J. Campbell, Andrew R. Mount, Anthony J. Walton, Jason Crain, Holger Schulze, Gerard Giraud, Alan J. Ross, Ilenia Ciani, Stuart W. J. Ember, Chaker Tlili, Jonathan G. Terry, Eilidh Grant, Nicola McDonnell, Peter Ghazal:
Multi-Factorial Analysis of Class Prediction Error: Estimating Optimal Number of Biomarkers for Various Classification Rules. J. Bioinform. Comput. Biol. 8(6): 945-965 (2010)
Informal and Other Publications
- 2022
- [i2]Vijil Chenthamarakshan, Samuel C. Hoffman, C. David Owen, Petra Lukacik, Claire Strain-Damerell, Daren Fearon, Tika R. Malla, Anthony Tumber, Christopher J. Schofield, Helen M. E. Duyvesteyn, Wanwisa Dejnirattisai, Loic Carrique, Thomas S. Walter, Gavin R. Screaton, Tetiana Matviiuk, Aleksandra Mojsilovic, Jason Crain, Martin A. Walsh, David I. Stuart, Payel Das:
Accelerating Inhibitor Discovery for Multiple SARS-CoV-2 Targets with a Single, Sequence-Guided Deep Generative Framework. CoRR abs/2204.09042 (2022) - 2020
- [i1]Payel Das, Tom Sercu, Kahini Wadhawan, Inkit Padhi, Sebastian Gehrmann, Flaviu S. Cipcigan, Vijil Chenthamarakshan, Hendrik Strobelt, Cícero Nogueira dos Santos, Pin-Yu Chen, Yi Yan Yang, Jeremy Tan, James Hedrick, Jason Crain, Aleksandra Mojsilovic:
Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics. CoRR abs/2005.11248 (2020)
Coauthor Index
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