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2018 | 1 |
2020 | 2 |
2021 | 1 |
2024 | 0 |
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The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
J Comput Aided Mol Des. 2021 Apr;35(4):433-451. doi: 10.1007/s10822-020-00354-6. Epub 2020 Oct 27.
J Comput Aided Mol Des. 2021.
PMID: 33108589
Free PMC article.
MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment.
Zheng Z, Borbulevych OY, Liu H, Deng J, Martin RI, Westerhoff LM.
Zheng Z, et al.
J Chem Inf Model. 2020 Nov 23;60(11):5437-5456. doi: 10.1021/acs.jcim.0c00618. Epub 2020 Sep 11.
J Chem Inf Model. 2020.
PMID: 32791826
Free PMC article.
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High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure.
Borbulevych O, Martin RI, Westerhoff LM.
Borbulevych O, et al.
Acta Crystallogr D Struct Biol. 2018 Nov 1;74(Pt 11):1063-1077. doi: 10.1107/S2059798318012913. Epub 2018 Oct 29.
Acta Crystallogr D Struct Biol. 2018.
PMID: 30387765
Free PMC article.
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