Multiscale molecular dynamics to investigate sodium ion channel oligomerisation by Glass, WG

Subjects: “…Computational chemistry…”

Influence of the Nucleophilic Ligand on the Reactivity of Carbonyl Rhenium(I) Complexes towards Methyl Propiolate: A Computational Chemistry Perspective by Daniel Álvarez, Elena López-Castro, Arturo Guerrero, Lucía Riera, Julio Pérez, Jesús Díaz, M. Isabel Menéndez, Ramón López

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Pyr_1,xTFSI Ionic Liquids (x = 1–8): A Computational Chemistry Study by Sergio Brutti

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Constructing a Novel E-Learning Course, Educational Computational Chemistry through Instructional Design Approach in the TPASK Framework by José Hernández-Ramos, Jorge Rodríguez-Becerra, Lizethly Cáceres-Jensen, Maija Aksela

“…This article aims to describe an innovative e-learning course in Educational Computational Chemistry (ECC) for in-service chemistry teachers through an Instructional Design (ID) that allows the development of the constructs associated with the Technological Pedagogical Science Knowledge (TPASK) framework. …”
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ACTIVITY OF PROPYL p-BENZOYLOXYBENZOATE AS A GLUTATHIONE S-TRANSFERASE(S) INHIBITOR: THE COMPARISON BETWEEN COMPUTATIONAL CHEMISTRY APPROACH AND EMPIRICAL OBSERVATION by Enade Perdana Istyastono, Agnes Nora Iska Harnita, Sudibyo Martono

“…The activity of propyl p-benzoyloxybenzoate as a glutathione S-transferase(s) (GSTs) inhibitor has been examined through computational chemistry based theoretical approach and laboratory experiment. …”
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Thermodynamics, excess properties, spectra and computational chemistry of 1,2-propanediol + 1,2-propane diamine binary system by Xuan Liu, Jialin Wu, Fu Li, Rumeng Zhang, Xing Qin, Zhaojun Wu, Jianbin Zhang

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Photochemical α-Cleavage Reaction of 3’,5’-Dimethoxybenzoin: A Combined Time-Resolved Spectroscopy and Computational Chemistry Study by Yuanchun Li, Xiting Zhang, Zhiping Yan, Lili Du, Wenjian Tang, David Lee Phillips

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Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid by Nnabuk Okon Eddy, Paul Ocheje Ameh, Nsikak Bassey Essien

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Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals by Josefredo R. Pliego Jr

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Recent advances on the structure identification of components in food by Min Zhao, Jin‐Long Tian

Subjects: “…computational chemistry…”
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A Rigorous Calculation Method for Determining Potential-pH Diagrams Part I: Copper in Aqueous Solutions of Various Complexing Agents by Ramdane Salhi

Subjects: “…computational chemistry…”
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Computational Insights into Industrial Chemistry by Alexander S. Novikov

Subjects: “…computational chemistry…”
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DICAS SOBRE A CONSTRUÇÃO DO ESPAÇO ATIVO EM CÁLCULOS MULTICONFIGURACIONAIS: UM ESTUDO DE CASOS by Antonio Carlos Borin, Adalberto Vasconcelos Sanches de Araújo

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Thermal and Photochemical Reactions of Organosilicon Compounds by Masae Takahashi

Subjects: “…computational chemistry…”
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Donor-Acceptor Conjugated Macrocycles with Polyradical Character and Global Aromaticity by Md Abdus Sabuj, Md Masrul Huda, Neeraj Rai

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Structure-free antibody paratope similarity prediction for in silico epitope binning via protein language models by Ahmadreza Ghanbarpour, Min Jiang, Denisa Foster, Qing Chai

Subjects: “…Computational chemistry…”
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Unifying O(3) equivariant neural networks design with tensor-network formalism by Zimu Li, Zihan Pengmei, Han Zheng, Erik Thiede, Junyu Liu, Risi Kondor

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The dynamic conformational landscape of the protein methyltransferase SETD8 by Shi Chen, Rafal P Wiewiora, Fanwang Meng, Nicolas Babault, Anqi Ma, Wenyu Yu, Kun Qian, Hao Hu, Hua Zou, Junyi Wang, Shijie Fan, Gil Blum, Fabio Pittella-Silva, Kyle A Beauchamp, Wolfram Tempel, Hualiang Jiang, Kaixian Chen, Robert J Skene, Yujun George Zheng, Peter J Brown, Jian Jin, Cheng Luo, John D Chodera, Minkui Luo

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Construction of a predictive model for the design of triptamin analogues with potential activity in Parkinson's and Alzheimer's diseases by Santiago Pirela-Ocando, Ana Romero-Cabezas, James Guevara-Pulido

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Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS by Salomé R. Rieder, Benjamin Ries, Candide Champion, Emilia P. Barros, Philippe H. Hünenberger, Sereina Riniker

Subjects: “…Computational Chemistry…”
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