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31 results found

no	title	author	magazine	year	volume	issue	page(s)	type
1	Acid-based analogs of certain water tetramers: an examination of some crystal structures in the literature	Ajiki, Hiroko			33	4	p. 1177-1188	article
2	Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study	Huang, Yewei			33	4	p. 1331-1340	article
3	Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate: synthesis, characterization, crystal structures and DFT studies	Tella, Adedibu C.			33	4	p. 1257-1269	article
4	Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells	Ponnusamy Munusamy, Anbarasan			33	4	p. 1097-1107	article
5	Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds	Manickavelu, Thirunavukkarasu			33	4	p. 1295-1319	article
6	Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy	Tabti, Kamal			33	4	p. 1019-1039	article
7	Computational investigation of thermal decomposition mechanism of 5-nitro-5-R-1,3-dioxane compounds	Ruiz, Pablo			33	4	p. 1149-1155	article
8	Density functional theory investigation on aqueous degradation mechanism of norfloxacin initiated by hydroxyl radical	Zeng, Xiaolan			33	4	p. 1213-1222	article
9	DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol	Adamiak, Marta			33	4	p. 1365-1378	article
10	3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents	Daoui, Ossama			33	4	p. 1063-1084	article
11	Herman F. Mark – Pioneer of polymer chemistry and initiator of the gas-phase electron diffraction technique of molecular structure determination	Hargittai, Istvan			33	4	p. 1379-1384	article
12	Initiating a new column: Foundation of structural science	Hargittai, Istvan			33	4	p. 1001	article
13	Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations	Al-Otaibi, Jamelah S.			33	4	p. 1271-1283	article
14	In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin	Sadeghi, Morteza			33	4	p. 1199-1212	article
15	In silico discovery of potential azole-containing mPGES-1 inhibitors by virtual screening, pharmacophore modeling and molecular dynamics simulations	Ozalp, Lalehan			33	4	p. 1157-1175	article
16	Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations	Jalezadeh, Arjang			33	4	p. 1241-1250	article
17	Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins	Daneshamouz, Sana			33	4	p. 1133-1148	article
18	Paradigms and paradoxes: complementarity in chemical structures—a tribute to Erwin Chargaff	Hargittai, Istvan			33	4	p. 1003-1005	article
19	QSAR study, molecular docking, and ADMET prediction of vinyl sulfone-containing Nrf2 activator derivatives for treating Parkinson disease	Tong, Jian-Bo			33	4	p. 1109-1131	article
20	Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer	Sriphalang, Sanguansak			33	4	p. 1085-1095	article
21	Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR	Mikus, Agnieszka			33	4	p. 1251-1255	article
22	Sidney Altman (1939–2022)—molecular biologist, discoverer of catalytic properties of RNA	Hargittai, Istvan			33	4	p. 1385-1387	article
23	Structural behavior of rhenium complexes in fluoride sensing: a spectroscopic and computational study	Velayudham, Murugesan			33	4	p. 1041-1053	article
24	Structural insight into PRMT5 inhibitors through amalgamating pharmacophore-based virtual screening, ADME toxicity, and binding energy studies to identify new inhibitors by molecular docking	Bathula, Revanth			33	4	p. 1223-1239	article
25	Structural, vibrational and thermodynamic properties of the isomers of the dimer molecules Ba2X4 (X = F, Cl, Br, or I)	Jacob, Fortunatus			33	4	p. 1285-1294	article
26	Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds	Sakurai, Shuhei			33	4	p. 1055-1062	article
27	Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives	Kafa, Ayşe Hümeyra Taşkın			33	4	p. 1189-1197	article
28	Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n-alcohols. Experimental, theoretical characterization and antioxidant properties	Karakurt, Tuncay			33	4	p. 1007-1017	article
29	Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion	Liu, Xiumin			33	4	p. 1355-1364	article
30	Theoretical studies on structure and dynamics of anatase TiO2 (101)/H2SO4/H2O interface in the early stage of titania sulfation	Afifah, Debi Nur			33	4	p. 1341-1354	article
31	Unveiling the nature of interactions in the supramolecular complex of Cucurbit [7-8] uril with ascorbic acid, dopamine and uric acid for biosensing applications: a computational study	Pandya, Jalaja B.			33	4	p. 1321-1330	article

31 results found

Koninklijke Bibliotheek - National Library of the Netherlands