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Publication : journal of computer-aided molecular design

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Academic Journal

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.

Authors : Borbulevych, Oleg Y.¹ (AUTHOR); Martin, Roger I.¹ (AUTHOR); Westerhoff, Lance M.¹ (AUTHOR)

Subjects: *DRUG design; *QUANTUM mechanics; *X-rays

Source: Journal of Computer-Aided Molecular Design. Apr2021, Vol. 35 Issue 4, p433-451. 19p.

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Academic Journal

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p K corrections.

Authors : König, Gerhard; Pickard, Frank¹; Tofoleanu, Florentina¹

Subjects: *PARTITION coefficient (Chemistry); *PROTEIN-ligand interactions; *QUANTUM mechanics

Source: Journal of Computer-Aided Molecular Design. Nov2016, Vol. 30 Issue 11, p1087-1100. 14p.

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Academic Journal

Cooperative and structural relationships of the trimeric Spike with infectivity and antibody escape of the strains Delta (B.1.617.2) and Omicron (BA.2, BA.5, and BQ.1).

Authors : de Souza, Anacleto Silva¹ (AUTHOR) ; de Souza, Robson Francisco¹ (AUTHOR); Guzzo, Cristiane Rodrigues¹ (AUTHOR)

Subjects: *SARS-CoV-2 Delta variant; *SARS-CoV-2 Omicron variant; *SARS-CoV-2

Source: Journal of Computer-Aided Molecular Design. Dec2023, Vol. 37 Issue 12, p585-606. 22p.

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Academic Journal

Editorial special issue on "Quantum Mechanics in Industry".

Authors : Göller, Andreas H.¹ (AUTHOR)

Subjects: *QUANTUM mechanics; *COMPUTATIONAL chemistry; *MOLECULAR dynamics

Source: Journal of Computer-Aided Molecular Design. Apr2021, Vol. 35 Issue 4, p397-398. 2p.

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