Synthesis, crystal structure and computational chemistry research of a Zinc(II) complex: [Zn(Pt)(Biim)2] by Teng Fei, Jiang Nan, Wang Zhonghui, Cui Yuncheng, Wang Jiajun

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Educational Computational Chemistry for In-Service Chemistry Teachers: A Data Mining Approach to E-Learning Environment Redesign by José Hernández-Ramos, Lizethly Cáceres-Jensen, Jorge Rodríguez-Becerra

Subjects: “…educational computational chemistry…”
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QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ANALYSIS OF CURCUMIN AND ITS DERIVATIVES AS GST INHIBITORS BASED ON COMPUTATIONAL CHEMISTRY CALCULATION by Enade Perdana Istyastono, Sudibyo Martono, Harno Dwi Pranowo, Iqmal Tahir

“…The charges were resulted by semiempirical AM1 and PM3 quantum-chemical calculations using computational chemistry approach. The inhibition activity was expressed as the concentration that gave 50% inhibition of GSTs activity (IC50). …”
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N′-(1,3-Benzothiazol-2-yl)benzenesulfonohydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry by Thomas C. Baddeley, Marcus V. N. de Souza, James L. Wardell, Mukesh M. Jotani, Edward R. T. Tiekink

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MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science by Birkenheuer G, Blunk D, Breuers S, Brinkmann A, dos Santos Vieira I, Fels G, Gesing S, Grunzke R, Herres-Pawlis S, Kohlbacher O, Kruber N, Krüger J, Lang U, Packschies L, Müller-Pfefferkorn R, Schäfer P, Schmalz H-G, Steinke T, Warzecha K-D, Wewior M

Auto In Silico Ligand Directing Evolution to Facilitate the Rapid and Efficient Discovery of Drug Lead by Fengxu Wu, Linsheng Zhuo, Fan Wang, Wei Huang, Gefei Hao, Guangfu Yang

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HYSCORE and DFT Studies of Proton-Coupled Electron Transfer in a Bioinspired Artificial Photosynthetic Reaction Center by Dalvin D. Méndez-Hernández, Amgalanbaatar Baldansuren, Vidmantas Kalendra, Philip Charles, Brian Mark, William Marshall, Brian Molnar, Thomas A. Moore, K.V. Lakshmi, Ana L. Moore

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GCNSA: DNA storage encoding with a graph convolutional network and self-attention by Ben Cao, Bin Wang, Qiang Zhang

Subjects: “…Computational chemistry…”
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Virial-based Berendsen barostat on GPUs using AMOEBA in Tinker-OpenMM by Matthew Harger, Pengyu Ren

Subjects: “…Computational chemistry…”
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HetMM: A Michaelis-Menten model for non-homogeneous enzyme mixtures by Jordan Douglas, Charles W. Carter, Jr., Peter R. Wills

Subjects: “…Computational chemistry…”
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Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalysts by Dantong Zhang, Qi Zhang, Chao Peng, Zhi Long, Guilin Zhuang, Denis Kramer, Sridhar Komarneni, Chunyi Zhi, Dongfeng Xue

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Absorption wavelength along chromophore low-barrier hydrogen bonds by Masaki Tsujimura, Hiroyuki Tamura, Keisuke Saito, Hiroshi Ishikita

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Ensemble origins and distance-dependence of long-range mutational effects in proteins by Adithi Kannan, Athi N. Naganathan

Subjects: “…Computational chemistry…”
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Inhibition of transition-metal dissolution with an inert soluble product interface constructed by high-concentration electrolyte by Shumin Wu, Chunlei Li, Jingjing Zhang, Peng Wang, Dongni Zhao, Yin Quan, Jinlong Sun, Xiaoling Cui, Shiyou Li

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Supervised chemical graph mining improves drug-induced liver injury prediction by Sangsoo Lim, Youngkuk Kim, Jeonghyeon Gu, Sunho Lee, Wonseok Shin, Sun Kim

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Theoretical study of the effect of coordination environment on the activity of metal macrocyclic complexes as electrocatalysts for oxygen reduction by Ziqi Tian, Yuan Wang, Yanle Li, Ge Yao, Qiuju Zhang, Liang Chen

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Calculation of exact Shapley values for support vector machines with Tanimoto kernel enables model interpretation by Christian Feldmann, Jürgen Bajorath

Subjects: “…Computational chemistry…”
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Competing excitation paths in luminescent heterobimetallic Ln-Al complexes: Unraveling interactions via experimental and theoretical investigations by Luca Bellucci, Silvia Carlotto, Gregorio Bottaro, Luca Babetto, Luca Labella, Elisa Gallo, Fabio Marchetti, Simona Samaritani, Lidia Armelao

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Design, synthesis and mechanistic anticancer activity of new acetylated 5-aminosalicylate-thiazolinone hybrid derivatives by Wafaa S. Ramadan, Maha M. Saber-Ayad, Ekram Saleh, Hajjaj H.M. Abdu-Allah, Abdel-nasser A. El-Shorbagi, Varsha Menon, Hamadeh Tarazi, Mohammad H. Semreen, Nelson C. Soares, Shirin Hafezi, Thenmozhi Venkatakhalam, Samrein Ahmed, Osamu Kanie, Rifat Hamoudi, Raafat El-Awady

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STUDI KOMPUTASI KONFORMASI DAN PENGARUH PELARUT TERHADAP ENERGI INTERAKSI PADA KOMPLEKS YTTRIUM-DOTA- DENGAN METODE C-PCM (Conductor-like Polarizable Continuum Model) by ROZAQ, ABDUL

Subjects: “…Theoretical and Computational Chemistry…”