Volume 35, Issue 4 | Journal of Computer-Aided Molecular Design

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Volume 35, Issue 4

April 2021

Special Issue: Quantum Mechanics and Drug Discover

Issue Editor:

Andreas H Göller

12 articles in this issue

Editorial special issue on “Quantum Mechanics in Industry”
Andreas H. Göller
Editorial 15 February 2021 Pages: 397 - 398
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
Anikó Udvarhelyi
Stephane Rodde
Rainer Wilcken
OriginalPaper 17 August 2020 Pages: 399 - 415
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers
Daniel S. Levine
Mark A. Watson
Art D. Bochevarov
OriginalPaper 24 August 2020 Pages: 417 - 431
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
Oleg Y. Borbulevych
Roger I. Martin
Lance M. Westerhoff
OriginalPaper Open access 27 October 2020 Pages: 433 - 451
Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
Nicolas Tielker
Lukas Eberlein
Stefan M. Kast
OriginalPaper Open access 20 October 2020 Pages: 453 - 472
Towards a converged strategy for including microsolvation in reaction mechanism calculations
Rebecca Sure
Moad el Mahdali
Peter Deglmann
OriginalPaper 09 January 2021 Pages: 473 - 492
A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry
Michael Edmund Beck
Jacopo Negroni
Christoph Riplinger
OriginalPaper 08 July 2020 Pages: 493 - 503
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis
Tobias A. Plöger
Stefan Koep
Andreas H. Göller
OriginalPaper 23 October 2020 Pages: 505 - 516
Investigations on the E/Z-isomerism of neonicotinoids
Michael Schindler
OriginalPaper 02 July 2020 Pages: 517 - 529
Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope
Markus R. Hermann
Alexander Pautsch
Christofer S. Tautermann
OriginalPaper 05 October 2020 Pages: 531 - 539
Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs
Mario Öeren
Peter J. Walton
Matthew D. Segall
OriginalPaper 12 June 2020 Pages: 541 - 555
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications
Tobias Morawietz
Nongnuch Artrith
OriginalPaper Open access 09 October 2020 Pages: 557 - 586