Editorial special issue on "Quantum Mechanics in Industry".
- Published in:
- 2021
- By:
- Publication type:
- Editorial
Works matching IS 0920654X AND DT 2021 AND VI 35 AND IP 4
Results: 12
1
2
Towards a converged strategy for including microsolvation in reaction mechanism calculations.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 473, doi. 10.1007/s10822-020-00366-2
- By:
- Publication type:
- Article
3
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 433, doi. 10.1007/s10822-020-00354-6
- By:
- Publication type:
- Article
4
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 505, doi. 10.1007/s10822-020-00353-7
- By:
- Publication type:
- Article
5
Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 453, doi. 10.1007/s10822-020-00347-5
- By:
- Publication type:
- Article
6
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 557, doi. 10.1007/s10822-020-00346-6
- By:
- Publication type:
- Article
7
Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 531, doi. 10.1007/s10822-020-00342-w
- By:
- Publication type:
- Article
8
ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 399, doi. 10.1007/s10822-020-00337-7
- By:
- Publication type:
- Article
9
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 417, doi. 10.1007/s10822-020-00334-w
- By:
- Publication type:
- Article
10
A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 493, doi. 10.1007/s10822-020-00331-z
- By:
- Publication type:
- Article
11
Investigations on the E/Z-isomerism of neonicotinoids.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 517, doi. 10.1007/s10822-020-00326-w
- By:
- Publication type:
- Article
12
Predicting reactivity to drug metabolism: beyond P450s—modelling FMOs and UGTs.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 541, doi. 10.1007/s10822-020-00321-1
- By:
- Publication type:
- Article