Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations

W Yu, X He, K Vanommeslaeghe… - Journal of …, 2012 - Wiley Online Library
Presented is an extension of the CHARMM General Force Field (CGenFF) to enable the
modeling of sulfonyl‐containing compounds. Model compounds containing chemical …

Organic chemistry. History and mutual relations of universities of Russia

IS Antipin, MA Kazymova, MA Kuznetsov… - Russian Journal of …, 2017 - Springer
The review describes the history of development of organic chemistry in higher schools of
Russia over a period of 170 years, since the emergence of organic chemistry in our country …

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

EE Ebenso, T Arslan, F Kandemi̇rlı… - … Journal of Quantum …, 2010 - Wiley Online Library
Density functional theory (DFT) at the B3LYP/6‐31G (d, p) and BP86/CEP‐31G* basis set
levels and ab initio calculations using the RHF/6‐31G (d, p) methods were performed on …

Intramolecular hydrogen bonds in the sulfonamide derivatives of oxamide, dithiooxamide, and biuret. FT-IR and DFT study, AIM and NBO analysis

BA Shainyan, NN Chipanina, TN Aksamentova… - Tetrahedron, 2010 - Elsevier
The hydrogen bonding in [(1-arylsulfonylamino-2, 2, 2-trichloro) ethyl] biuret 1,[(1-
arylsulfonylamino-2, 2, 2-trichloro) ethyl] oxamide 2, and [(1-arylsulfonylamino-2, 2, 2 …

Controlling internal pore sizes in bicontinuous polymeric nanospheres

BE McKenzie, H Friedrich, MJM Wirix… - Angewandte …, 2015 - Wiley Online Library
Complex polymeric nanospheres were formed in water from comb‐like amphiphilic block
copolymers. Their internal morphology was determined by three‐dimensional cryo‐electron …

Experimental and theoretical study of surface-enhanced Raman spectra of sulfadiazine adsorbed on nanoscale gold colloids

XR Shen, H Zheng, R Pang, GK Liu… - The Journal of …, 2019 - ACS Publications
Sulfadiazine, as a class of antibiotics, has been widely used in the world for decades;
however, its surface-enhanced Raman spectra (SERS) on gold colloids are obviously …

The Shapes of Sulfonamides: A Rotational Spectroscopy Study

A Vigorito, C Calabrese, A Maris, D Loru, I Peña… - Molecules, 2022 - mdpi.com
Benzenesulfonamides are a class of molecules of extreme interest in the biochemical field
because many of them are active against a variety of diseases. In this work, the …

Dynamic 1H NMR Spectroscopic Study of the Ring Inversion in N-Sulfonyl MorpholinesStudies on N−S Interactions

AR Modarresi-Alam, HA Amirazizi… - The Journal of …, 2009 - ACS Publications
The effect of the exocyclic conjugation, via d− p orbital interaction and/or negative
hyperconjugation (anomeric effect) of the N− S bond, on the inversion of the morpholine ring …

[PDF][PDF] Органическая химия. История и взаимная связь университетов России

ИС Антипин, МА Казымова, МА Кузнецов… - Журнал органической …, 2017 - isuct.ru
4.4. История и научные достижения кафедры органической химии РХТУ им. ДИ
Менделеева. 4.5. История кафедры органической химии Российского университета …

Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide–water complex, and the sulfanilamide dimer

T Uhlemann, S Seidel, CW Müller - Physical Chemistry Chemical …, 2017 - pubs.rsc.org
We have studied the conformational preferences of the sulfonamide drug sulfanilamide, its
dimer, and its monohydrated complex through laser desorption single-conformation UV and …