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#TitleJournalYearCitations
1GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion ContributionsJournal of Chemical Theory and Computation20192,025
2Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional TheoryChemistry - A European Journal20121,456
3IFI16 is an innate immune sensor for intracellular DNANature Immunology20101,411
4A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactionsPhysical Chemistry Chemical Physics20171,327
5cGAS produces a 2′-5′-linked cyclic dinucleotide second messenger that activates STINGNature20131,273
6A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)Journal of Chemical Theory and Computation20171,223
7antiSMASH 4.0—improvements in chemistry prediction and gene cluster boundary identificationNucleic Acids Research20171,217
8Automated exploration of the low-energy chemical space with fast quantum chemical methodsPhysical Chemistry Chemical Physics20201,186
9The AIM2 inflammasome is essential for host defense against cytosolic bacteria and DNA virusesNature Immunology20101,142
10All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal AtomsJournal of Chemical Theory and Computation20081,124
11Dispersion-Corrected Mean-Field Electronic Structure MethodsChemical Reviews20161,105
12Simvastatin strongly reduces levels of Alzheimer's disease β-amyloid peptides Aβ42 and Aβ40 in vitro and in vivoProceedings of the National Academy of Sciences of the United States of America20011,054
13A generally applicable atomic-charge dependent London dispersion correctionJournal of Chemical Physics2019866
14Consistent Gaussian basis sets of triple‐zeta valence with polarization quality for solid‐state calculationsJournal of Computational Chemistry2013858
15Polypharmacology: Challenges and Opportunities in Drug DiscoveryJournal of Medicinal Chemistry2014856
16Cyclic [G(2′,5′)pA(3′,5′)p] Is the Metazoan Second Messenger Produced by DNA-Activated Cyclic GMP-AMP SynthaseCell2013842
17Light‐Controlled ToolsAngewandte Chemie - International Edition2012821
18RIG-I-dependent sensing of poly(dA:dT) through the induction of an RNA polymerase III–transcribed RNA intermediateNature Immunology2009780
19Extension of the D3 dispersion coefficient modelJournal of Chemical Physics2017737
20Extended tight‐binding quantum chemistry methodsWiley Interdisciplinary Reviews: Computational Molecular Science2021734
21Recognition of 5′ Triphosphate by RIG-I Helicase Requires Short Blunt Double-Stranded RNA as Contained in Panhandle of Negative-Strand VirusImmunity2009678
22Structural mechanism of cytosolic DNA sensing by cGASNature2013666
23Ribose 2′-O-methylation provides a molecular signature for the distinction of self and non-self mRNA dependent on the RNA sensor Mda5Nature Immunology2011662
24Consistent structures and interactions by density functional theory with small atomic orbital basis setsJournal of Chemical Physics2015655
25Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical CalculationsJournal of Chemical Theory and Computation2019649
26New consensus nomenclature for mammalian keratinsJournal of Cell Biology2006640
27Generating the optimal mRNA for therapy: HPLC purification eliminates immune activation and improves translation of nucleoside-modified, protein-encoding mRNANucleic Acids Research2011634
28An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule ChemotherapyJournal of Medicinal Chemistry2016634
29Skin whitening agents: medicinal chemistry perspective of tyrosinase inhibitorsJournal of Enzyme Inhibition and Medicinal Chemistry2017614
30A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systemsJournal of Chemical Physics2012607
31Ultraviolet-radiation-induced inflammation promotes angiotropism and metastasis in melanomaNature2014565
32An environmental bacterial taxon with a large and distinct metabolic repertoireNature2014541
33Genomic insights into the marine sponge microbiomeNature Reviews Microbiology2012539
34Tumor immunoevasion by the conversion of effector NK cells into type 1 innate lymphoid cellsNature Immunology2017537
35Cutting Edge: Reactive Oxygen Species Inhibitors Block Priming, but Not Activation, of the NLRP3 InflammasomeJournal of Immunology2011524
36Melanomas resist T-cell therapy through inflammation-induced reversible dedifferentiationNature2012521
37The Chemical Biology of AptamersAngewandte Chemie - International Edition2009520
38Cell intrinsic immunity spreads to bystander cells via the intercellular transfer of cGAMPNature2013511
39DFT-D3 Study of Some Molecular CrystalsJournal of Physical Chemistry C2014511
40Structure-Function Analysis of STING Activation by c[G(2′,5′)pA(3′,5′)p] and Targeting by Antiviral DMXAACell2013498
41Peripheral cannabinoid receptor, CB2, regulates bone massProceedings of the National Academy of Sciences of the United States of America2006492
42Molecular Similarity in Medicinal ChemistryJournal of Medicinal Chemistry2014477
43Structures of the HIN Domain:DNA Complexes Reveal Ligand Binding and Activation Mechanisms of the AIM2 Inflammasome and IFI16 ReceptorImmunity2012470
44Report on the sixth blind test of organic crystal structure prediction methodsActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials2016468
45Acid sphingomyelinase deficient mice: a model of types A and B Niemann–Pick diseaseNature Genetics1995462
46B97-3c: A revised low-cost variant of the B97-D density functional methodJournal of Chemical Physics2018462
47Discriminating self from non-self in nucleic acid sensingNature Reviews Immunology2016461
48Hsp70 stabilizes lysosomes and reverts Niemann–Pick disease-associated lysosomal pathologyNature2010434
49Perfluorinated Surfactants in Surface and Drinking Waters (9 pp)Environmental Science and Pollution Research2006432
50Geometries of Third-Row Transition-Metal Complexes from Density-Functional TheoryJournal of Chemical Theory and Computation2008431