Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

scientific article published on 01 November 2018

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1063/1.5052551
P698PubMed publication ID30441927

P50authorAnna KrylovQ55212
Vijay PandeQ3558243
Robert J. HarrisonQ7345904
Cecilia ClementiQ47328383
Teresa Head-GordonQ56249701
Daniel CrawfordQ58685790
Theresa L. WindusQ64962618
Daniel G A SmithQ88713697
Doaa AltarawyQ90630405
Jessica A NashQ93154190
P2093author name stringShantenu Jha
Taylor Barnes
Benjamin Pritchard
Paul Saxe
Eliseo Marin-Rimoldi
P2860cites workpE-DB: a database of structural ensembles of intrinsically disordered and of unfolded proteinsQ24567790
SHIFTX2: significantly improved protein chemical shift predictionQ24604571
P433issue18
P921main subjectcomputational chemistryQ369472
P304page(s)180901
P577publication date2018-11-01
P1433published inJournal of Chemical PhysicsQ900472
P1476titlePerspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
P478volume149

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cites work (P2860)
Q92899539BCL::Mol2D-a robust atom environment descriptor for QSAR modeling and lead optimization
Q91924300Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods
Q90630408New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
Q91704059PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Q94945792Psi4 1.4: Open-source software for high-throughput quantum chemistry
Q113227676coxeter: A Python package for working with shapes

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