Tags » Computational Chemistry

Marie Curie Individual Fellowship

Call for candidates to a Marie Curie Individual Fellowship in Marseille 241 more words
Quantum Chemistry

Meeting Report: 3rd Drug Discovery Re-Invented

“The third Drug Discovery Re-Invented Meeting focused on the science, structure, and business of drug discovery today with an emphasis on how it is being accomplished outside the traditional large pharmaceutical company model. 821 more words

Medicinal Chemistry Services

GVK BIO provides Medicinal chemistry services through an experienced team of medicinal chemists augmented by synthetic chemists, computational chemists and biologists. Our focus is on making the right compounds to validate hypotheses and drive SAR/SPR by utilising appropriate assays/models to determine target mediated efficacy, differentiation and translation to clinic. 300 more words

Computational Chemistry

DFT: mid-life crisis

Doing DFT is fun: it’s fast, easy, black-box, and you never know if your numbers are “predictive”. Sometime your favorite functional works, sometime it fails miserably (and you hide the results). 403 more words

Computational Chemistry

Should we really worry about anharmonicity?

My colleague, Dr. Matas, asked herself a question. For a very shallow minimum on the potential energy surface (PES), is the quantum harmonic oscillator approximation (or rigid-rotor-harmonic-oscillator (RRHO)) still valid? 748 more words

Computational Chemistry

Microwave-assisted reactions of nitroheterocycles with dienes. Diels–Alder and tandem hetero Diels–Alder/[3,3] sigmatropic shift

Diels–Alder cycloaddition of 3-nitro-1-(p-toluenesulfonyl)indole 1 with dienes 2–6 under microwave
irradiation in solvent-free conditions gave carbazole derivatives after elimination of the nitro group and
in situ aromatization. 75 more words

Computational Chemistry