Di‐ and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26833
Abstract: Simulation of crystal structures of series 1(2)‐R‐1(2)H‐[1,2,3]triazolo[4,5‐e][1,2,3,4]tetrazine 5,7‐dioxides, 1,5,7‐trioxides, 4,6‐dioxides and 3,4,6‐trioxides was carried out using an original technique based on the method of atom‐atom potentials and quantum chemistry. The effect of the position of… read more here.
Keywords: chemistry; crystal structures; trioxides triazolotetrazine; triazolotetrazine computational ... See more keywords
Computational prediction and redesign of aberrant protein oligomerization.
Sign Up to like & getrecommendations! Published in 2020 at "Progress in molecular biology and translational science"
DOI: 10.1016/bs.pmbts.2019.11.002
Abstract: Non-native intermolecular contacts often lead to aberrant protein oligomerization and aggregation. This phenomenon is behind the onset of several human disorders and is a bottleneck for the production of proteins of biotechnological interest. Intrinsically disordered… read more here.
Keywords: aggregation; aberrant protein; protein oligomerization; computational prediction ... See more keywords
Computational prediction integrating the inhibition kinetics of gallotannin on α-glucosidase.
Sign Up to like & getrecommendations! Published in 2017 at "International journal of biological macromolecules"
DOI: 10.1016/j.ijbiomac.2017.05.106
Abstract: Due to the finding that inhibition of α-glucosidase is directly associated with treatment of several diseases, the development of a selective inhibitor for targeting α-glucosidase is important. Gallotannin (GT) is a natural ingredient that has… read more here.
Keywords: integrating inhibition; inhibition; inhibition kinetics; computational prediction ... See more keywords
The computational prediction of protein assemblies.
Sign Up to like & getrecommendations! Published in 2017 at "Current opinion in structural biology"
DOI: 10.1016/j.sbi.2017.10.006
Abstract: The function of proteins in the cell is almost always mediated by their interaction with different partners, including other proteins, nucleic acids or small organic molecules. The ability of identifying all of them is an… read more here.
Keywords: protein; protein assemblies; prediction protein; computational prediction ... See more keywords
IAMPE: NMR-Assisted Computational Prediction of Antimicrobial Peptides
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00841
Abstract: Antimicrobial peptides (AMPs) are at the focus of attention due to their therapeutic importance and developing computational tools for the identification of efficient antibiotics from the primary structure. Here, we utilized the 13CNMR spectral of… read more here.
Keywords: nmr assisted; assisted computational; iampe nmr; computational prediction ... See more keywords
Computational Prediction of the Phenotypic Effect of Flavonoids on Adiponectin Biosynthesis
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c00033
Abstract: In silico machine learning applications for phenotype-based screening have primarily been limited due to the lack of machine-readable data related to disease phenotypes. Adiponectin, a nuclear receptor (NR)-regulated adipocytokine, is relatively downregulated in human metabolic… read more here.
Keywords: effect flavonoids; phenotypic effect; flavonoids adiponectin; prediction phenotypic ... See more keywords
Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.8b00851
Abstract: The investigation of metabolically liable sites of xenobiotics mediated by UDP-glucuronosyltransferases (UGTs) is important for lead optimization in early drug discovery. However, it is time-consuming and costly to identify potentially susceptible sites experimentally. Hence, in… read more here.
Keywords: metabolism; computational prediction; ugt catalyzed; site metabolism ... See more keywords
Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b01251
Abstract: We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide reference data for the energies… read more here.
Keywords: electrochemical conditions; ordering complex; prediction supramolecular; computational prediction ... See more keywords
Computational Prediction and Experimental Realization of Earth-Abundant Transparent Conducting Oxide Ga-Doped ZnSb2O6
Sign Up to like & getrecommendations! Published in 2022 at "ACS Energy Letters"
DOI: 10.1021/acsenergylett.2c01961
Abstract: Transparent conducting oxides have become ubiquitous in modern optoelectronics. However, the number of oxides that are transparent to visible light and have the metallic-like conductivity necessary for applications is limited to a handful of systems… read more here.
Keywords: conducting oxide; transparent conducting; computational prediction; doped znsb2o6 ... See more keywords
Computational Prediction and Experimental Validation of a Bridged Cation Intermediate in Akanthomycin Biosynthesis.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c02288
Abstract: Here we report a computation-driven chemoenzymatic synthesis and biosynthesis of the natural product deoxyakanthomycin, an atropisomeric pyridone natural product that features a 7-membered carbocycle with five stereocenters, one of which a quaternary center. The one-step… read more here.
Keywords: experimental validation; biosynthesis; cation; computational prediction ... See more keywords
Computational prediction of hetero-interpenetration in metal-organic frameworks.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical communications"
DOI: 10.1039/c6cc08940b
Abstract: We present a computational algorithm that can screen through a database of metal-organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and IRMOF-8) were selected as target… read more here.
Keywords: computational prediction; hetero interpenetration; metal organic; prediction hetero ... See more keywords