On the origins of isomorphous replacement in protein crystallography Istvan Hargittai EDITORIAL 16 February 2022 Pages: 635 - 639
Reaction mechanism of ferulic acid scavenging OH and NO2 radicals: a theoretical study Yang LuWei WangPeng Shi Original Research 06 January 2022 Pages: 641 - 647
Multi-targeted molecular docking, drug-likeness and ADMET studies of derivatives of few quinoline- and acridine-based FDA-approved drugs for anti-breast cancer activity Lai Cong SingAnitha RoyVeerasamy Ravichandran Original Research 19 January 2022 Pages: 649 - 669
Evolution detection of phenol by pristine BN nanocone: chemical quantum study Sagr AlamriAli A. RajhiLiang Wu Original Research 10 January 2022 Pages: 671 - 677
Multiple 3D- and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infective agents against tuberculosis Suraj N. MaliAnima PandeyChin-Hung Lai Original Research 24 January 2022 Pages: 679 - 694
Bond length alternation- and data mining-assisted exploration of molecular adsorbates with π-conjugation and amines for two-dimensional halide perovskite surface Lei ZhangChao XuWenguang Hu Original Research 26 January 2022 Pages: 695 - 702
A comprehensive exploration of pharmacological properties, bioactivities and inhibitory potentiality of luteolin from Tridax procumbens as anticancer drug by in-silico approach Shradha LakheraMeenakshi RanaRohitash Yadav Original Research 28 January 2022 Pages: 703 - 719
Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation Yongning YuanNini YuanQingjie Guo Original Research 28 January 2022 Pages: 721 - 731
Engineering delivery of pantaprazole drug using multi-walled carbon nanotubes: an experimental and theoretical study Neda SadeghpourMahdi VadiNarges Bagheri Original Research 29 January 2022 Pages: 733 - 742
Ab initio and DFT benchmark study for the calculations of isotopic shifts of fundamental frequencies for 2,3-dihydropyran Ayan GhoshPadma Nilaya Jonnalgadda Original Research 01 February 2022 Pages: 743 - 755
Theoretical investigation of the complexation, structural, and electronic properties of complexes between oseltamivir drug and cucurbit[n = 6–9]urils Wandee RakraiChanukorn TabtimsaiBanchob Wanno Original Research 10 February 2022 Pages: 757 - 768
Synthesis and inverse virtual screening of new bi-cyclic structures towards cancer-relevant cellular targets Letizia CrocettiGiuseppe FlorestaAgostino Cilibrizzi Original Research Open access 11 February 2022 Pages: 769 - 793
Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory Ning ZhangYilong WuChengting Zi Original Research 18 February 2022 Pages: 795 - 805
Formation of bifunctional cross-linked products due to reaction of NAMI-A with DNA bases – a DFT study Pramod Kumar ShahPradeep Kumar Shukla Original Research 18 February 2022 Pages: 807 - 814
Identification of potential inhibitor against Ebola virus VP35: insight into virtual screening, pharmacoinformatics profiling, and molecular dynamic studies Ratul BhowmikAjay ManaithiyaRatna Roy Original Research 24 February 2022 Pages: 815 - 831
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors Ahlem BelkadiSamir KenoucheRachida Djebaili Original Research 25 February 2022 Pages: 833 - 858
DFT/TD-DFT investigation of novel D–π–A configuration dyes for improving solar cell efficiency Faeq A. AL-TemimeiHussien Abid Ali Mraity Review Article 26 February 2022 Pages: 859 - 869
The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics Halimeh MirsalariAfsaneh MalekiAzim Soltanabadi Original Research 03 March 2022 Pages: 871 - 882
In vitro antioxidant activities of five β-carboline alkaloids, molecular docking, and dynamic simulations Souad SenhajiFatima LamchouriHamid Toufik Original Research 07 March 2022 Pages: 883 - 895
Synthesis of some novel isatin-thiazole conjugates and their computational and biological studies Navaneethgowda P. VeerannaYadav D. BodkeKuntewale Mohiyouddin Mussuvir Pasha Original Research 08 March 2022 Pages: 897 - 906
Synthesis, molecular docking and dynamics study of novel epoxide derivatives of 1,2,4-trioxanes as antimalarial agents Akriti KumariManvika KarnatakVed Prakash Verma Original Research 08 March 2022 Pages: 907 - 919
Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation Linan ZhaoLe FuYuanqiang Wang Original Research 10 March 2022 Pages: 921 - 934
Designing specific inhibitors against dihydrofolate reductase of W. bancrofti towards drug discovery for lymphatic filariasis Muthusamy SureshanSundarraj RajamanikandanKadhirvel Saraboji Original Research 15 March 2022 Pages: 935 - 947
Structural analysis of (R)-3-methylcyclohexanone conformers Watheq Al-Basheer Original Research 15 March 2022 Pages: 949 - 960
A density functional theory study on the water aggregation behaviour of fatty acid-based anionic surface active ionic liquids Suresh SampathkumarVijayakumar Subramaniam Original Research 15 March 2022 Pages: 961 - 972
2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives Mohammed Er-rajyMohamed El FadiliMenana Elhallaoui Original Research 15 March 2022 Pages: 973 - 986
The nobel prize in physiology or medicine — 2021 Krisztina Hagymási Review Article Open access 17 March 2022 Pages: 987 - 990
Walter B. Gratzer (1932–2021) – molecular scientist and science writer Istvan Hargittai OBITUARY 19 April 2022 Pages: 991 - 992
Donald L.D. Caspar (1927–2021)—pioneer of virus structures Istvan Hargittai OBITUARY 29 April 2022 Pages: 993 - 995
Richard A. Lerner (1938–2021)—a structural biochemist and president of Scripps Institute Istvan Hargittai OBITUARY 29 April 2022 Pages: 997 - 999