Computational screens can speed up the discovery of pharmaceutical cocrystals
Admet and Dmpk
(2018)
6
284
(doi: 10.5599/admet.641)
Supramolecular cage encapsulation as a versatile tool for the experimental quantification of aromatic stacking interactions.
Chemical science
(2018)
10
1466
(doi: 10.1039/c8sc04406f)
Combined Virtual/Experimental Multicomponent Solid Forms Screening of Sildenafil: New Salts, Cocrystals, and Hybrid Salt-Cocrystals
Crystal Growth and Design
(2018)
18
7618
(doi: 10.1021/acs.cgd.8b01413)
Understanding the Influence of Surface Solvation and Structure on Polymorph Stability: A Combined Mechanochemical and Theoretical Approach
Journal of the American Chemical Society
(2018)
140
17051
(doi: 10.1021/jacs.8b08549)
An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces.
Journal of computational chemistry
(2018)
39
2371
(doi: 10.1002/jcc.25574)
Competitor analysis of functional group H-bond donor and acceptor properties using the Cambridge Structural Database
Physical chemistry chemical physics : PCCP
(2018)
20
25324
(doi: 10.1039/c8cp05470c)
Ultrasound-induced gelation of a giant macrocycle
Chem Commun (Camb)
(2018)
54
10874
(doi: 10.1039/c8cc04742a)
H‑Bonded Duplexes based on a Phenylacetylene Backbone
Journal of the American Chemical Society
(2018)
140
11526
(doi: 10.1021/jacs.8b08087)
Coordination Cages Based on Bis(pyrazolylpyridine) Ligands: Structures, Dynamic Behavior, Guest Binding, and Catalysis
Acc Chem Res
(2018)
51
2073
(doi: 10.1021/acs.accounts.8b00261)
Backbone conformation affects duplex initiation and duplex propagation in hybridisation of synthetic H-bonding oligomers
Organic and Biomolecular Chemistry
(2018)
16
4183
(doi: 10.1039/c8ob00819a)
Hydrogen bonds and halogen bonds: solid state, solution phase and theory
Acta Crystallographica Section A Foundations and Advances
(2017)
73
c597
(doi: 10.1107/s2053273317089768)
Fluorescent and Colorimetric Molecular Recognition Probe for Hydrogen Bond Acceptors
Organic & Biomolecular Chemistry
(2017)
15
9603
(doi: 10.1039/C7OB02092A)
Sequence-Selective Formation of Synthetic H‑Bonded Duplexes
Journal of the American Chemical Society
(2017)
139
12655
(doi: 10.1021/jacs.7b06619)
Triggered release from lipid bilayer vesicles by an artificial transmembrane signal transduction system
Journal of the American Chemical Society
(2017)
139
15768
(doi: 10.1021/jacs.7b07747)
Molecular adaptation of SCPNs via tandem dynamic Diels-Alder chemistry and BTA self-assembly
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
254
Cocrystals of spironolactone and griseofulvin based on an in silico screening method
CrystEngComm
(2017)
19
3592
(doi: 10.1039/c7ce00891k)
Hydrogen bonding vs. halogen bonding: the solvent decides
Chem Sci
(2017)
8
5392
(doi: 10.1039/c7sc01801k)
Controlled membrane translocation provides a mechanism for signal transduction and amplification
Nature chemistry
(2017)
9
426
(doi: 10.1038/nchem.2678)
Enhanced Chelate Cooperativity in Polar Solvents
Journal of the American Chemical Society
(2017)
139
6675
(doi: 10.1021/jacs.7b01765)
