Reciprocal carbonyl–carbonyl interactions in small molecules and proteins

Autor: Abdur Rahim, Pinaki Saha, Kunal Kumar Jha, Nagamani Sukumar, Bani Kanta Sarma

Publikováno v: Nature Communications, Vol 8, Iss 1, Pp 1-13 (2017)

Carbonyl-carbonyl π* non covalent interactions affect the structure and stability of small molecules and proteins. Here, the authors carry out experimental studies, analyses of crystallographic databases and theoretical calculations to describe an a

Externí odkaz: https://doaj.org/article/2a31ff69abf04308ba9139f23a0993b5

Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB

Autor: Kunal Kumar Jha, Barbara Gruza, Aleksandra Sypko, Prashant Kumar, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Publikováno v: Journal of chemical information and modeling. 62(16)

A fast and accurate operational model of electron density is crucial in many scientific disciplines including crystallography, molecular biology, pharmaceutical, and structural chemistry. In quantum crystallography, the aspherical refinement of cryst

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecbfacc7f028519ba1ac42faeebcaccb
https://pubmed.ncbi.nlm.nih.gov/35943747

Refinements on electron diffraction data of β-glycine in MoPro: a quest for an improved structure model

Autor: Paulina M. Dominiak, Michal Chodkiewicz, Barbara Gruza, Christian Jelsch, Kunal Kumar Jha

Publikováno v: Journal of Applied Crystallography
Journal of Applied Crystallography, International Union of Crystallography, 2021, 54 (4), pp.1234-1243. ⟨10.1107/s160057672100580x⟩

The advancement in 3D electron diffraction (3D ED) techniques that lead to a revolution in molecular structure determination using nano-sized crystals is now achieving atomic resolution. The structures can be obtained from 3D ED data with tools simil

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a78ec2ac23cda72013f971b67e8814e3
https://hal.archives-ouvertes.fr/hal-03313174/document

Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis

Autor: Kalaiarasi Chinnasamy, Poomani Kumaradhas, Ancy Iruthayaraj, Mysore S. Pavan, Kunal Kumar Jha, Parthapratim Munshi

Publikováno v: Journal of Molecular Structure. 1180:683-697

Azidothymidine (AZT) is a first anti-HIV drug namely Zidovudine used for HIV treatment, which binds to the viral DNA primer and inhibits the HIV reverse transcription. The side effects of this powerful drug are severe and the detailed understanding o

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::892b1e6d81cae101b065a1084eb284ab
https://doi.org/10.1016/j.molstruc.2018.11.098

Harnessing sun for catalyst and sensitizer free regio- and stereo-selective [2+2] cycloaddition

Autor: Sanjay Dutta, Subhabrata Sen, Saibal Sar, Parthapratim Munshi, Kunal Kumar Jha

Publikováno v: Tetrahedron. 74:7326-7334

Presence of cyclobutane rings in bioactive natural products makes them a popular synthetic target. Most common strategy for synthesizing cyclobutanes is [2+2] cycloaddition, which is usually facilitated by using ultraviolet radiation and catalysts. H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e8d6ceb568dd80e3ac555f76d9554d14
https://doi.org/10.1016/j.tet.2018.10.065