Structure elucidation of small organic molecules by contemporary computational chemistry methods.
Sign Up to like & getrecommendations! Published in 2020 at "Archives of pharmacal research"
DOI: 10.1007/s12272-020-01277-4
Abstract: Small molecules derived from natural sources such as plants, fungi, bacteria, or synthetic materials have served as promising drug candidates for a long time. Unambiguous determination of chemical structures of these natural/synthetic molecules is a… read more here.
Keywords: elucidation small; computational chemistry; contemporary computational; structure elucidation ... See more keywords
Ironing out the photochemical and spin-crossover behavior of Fe(II) coordination compounds with computational chemistry
Sign Up to like & getrecommendations! Published in 2017 at "Coordination Chemistry Reviews"
DOI: 10.1016/j.ccr.2017.02.005
Abstract: Abstract Effective strategies for designing Fe(II) coordination complexes with specifically tailored spin-state energetics can lead to advances in many areas of inorganic and materials chemistry. These include, but are not limited to, rational development of… read more here.
Keywords: state; coordination; computational chemistry; spin crossover ... See more keywords
New Insights and Predictions into Complex Homogeneous Reactions Enabled by Computational Chemistry in Synergy with Experiments: Isotopes and Mechanisms.
Sign Up to like & getrecommendations! Published in 2022 at "Accounts of chemical research"
DOI: 10.1021/acs.accounts.1c00774
Abstract: ConspectusHomogeneous catalysis and biocatalysis have been widely applied in synthetic, medicinal, and energy chemistry as well as synthetic biology. Driven by developments of new computational chemistry methods and better computer hardware, computational chemistry has become… read more here.
Keywords: computational chemistry; addition; state; reaction ... See more keywords
Hydrophobic Moiety of Capsaicinoids Haptens Enhancing Antibody Performance in Immunoassay: Evidence from Computational Chemistry and Molecular Recognition.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.1c03657
Abstract: We previously found that the immune response to haptens is positively correlated with molecular hydrophobicity. The antibodies used in immunoassays for capsaicinoids (CPCs) in waste oil suffer from low affinity and loose recognition to structural… read more here.
Keywords: computational chemistry; affinity; chemistry; recognition ... See more keywords
The Impacts of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry on the Careers of Women in Computational Chemistry
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00566
Abstract: The Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY) has supported a diverse group of faculty and students for over 20 years by providing computational resources as well as networking opportunities and professional… read more here.
Keywords: computational chemistry; education research; chemistry; molecular education ... See more keywords
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00182
Abstract: The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These… read more here.
Keywords: community driven; computational chemistry; web community; chemistry ... See more keywords
Understanding MAOS through computational chemistry.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Society reviews"
DOI: 10.1039/c6cs00393a
Abstract: The importance of microwave irradiation in organic synthesis today is unquestionable, but in many cases the nature of these improvements remains unknown. Exploiting the benefits that microwave irradiation has in chemistry is still hindered by… read more here.
Keywords: computational chemistry; microwave irradiation; chemistry; understanding maos ... See more keywords
Computational chemistry strategies in natural product synthesis.
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Society reviews"
DOI: 10.1039/c8cs00351c
Abstract: The synthesis of natural products increasingly uses computational chemistry approaches to model and understand molecular phenomena. Calculations are employed to rationalize reaction outcomes, predict how a new system will perform, and inform synthetic design. As… read more here.
Keywords: computational chemistry; chemistry; natural product; strategies natural ... See more keywords
AI and computational chemistry-accelerated development of an alotaketal analogue with conventional PKC selectivity.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc01759h
Abstract: The protein kinase C (PKC) family consists of ten isozymes and is a potential target for treating cancer, Alzheimer's disease, and HIV infection. Since known natural PKC agonists have little selectivity among the PKC isozymes,… read more here.
Keywords: computational chemistry; chemistry; pkc ligands; chemistry accelerated ... See more keywords
Improved molecular softness of tadalafil hapten enhancing antibody performance in immunoassay: Evidence from computational chemistry.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of food science"
DOI: 10.1111/1750-3841.16078
Abstract: The tadalafil-like compounds have appeared recently as adulterants in drinks and healthcare dietary supplements sourced from medicinal and edible food, which may cause illness and even death. In this work, the rationality of haptens was… read more here.
Keywords: computational chemistry; like adulterants; tadalafil like; food ... See more keywords
Deducing the Conformational Properties of a Tyrosine Kinase Inhibitor in Solution by Optical Spectroscopy and Computational Chemistry
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2020.00596
Abstract: Dacomitinib (PF-00299804) was recently approved by the Food and Drug Administration (FDA) as a tyrosine kinase inhibitor (TKI). Unfortunately, side effects and disease resistance eventually result from its use. Off-target effects in some kinase inhibitors… read more here.
Keywords: computational chemistry; chemistry; kinase inhibitor; solution ... See more keywords