Insights into Molecular Structure of Pterins Suitable for Biomedical Applications by Andrey A. Buglak, Marina A. Kapitonova, Yulia L. Vechtomova, Taisiya A. Telegina

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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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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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Machine learning and structure-based modeling for the prediction of UDP-glucuronosyltransferase inhibition by Balint Dudas, Youcef Bagdad, Milan Picard, David Perahia, Maria A. Miteva

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Improving molecular property prediction through a task similarity enhanced transfer learning strategy by Han Li, Xinyi Zhao, Shuya Li, Fangping Wan, Dan Zhao, Jianyang Zeng

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Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases by Alessandro Nicola Nardi, Marco D’Abramo, Andrea Amadei

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Lifetime-based analysis of binary fluorophores mixtures in the low photon count limit by Maisa Nasser, Amit Meller

Subjects: “…Computational chemistry…”
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Antibody apparent solubility prediction from sequence by transfer learning by Jiangyan Feng, Min Jiang, James Shih, Qing Chai

Subjects: “…Computational chemistry…”
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Development and understanding of catalytic functionalization of amides and other organic molecules by Yamazaki, K

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Theories for mutagenicity: a study in first-order and feature-based induction by Srinivasan, A, Muggleton, S, Sternberg, M, King, R

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Interfacial nanostructure of solvate ionic liquids and ionic liquid solutions by Coles, S

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From molecular diagrams to material properties: investigation of data-driven tools and strategies in the field of Chemoinformatics by Frade, APPO

Subjects: “…Computational chemistry…”

Simulating chemical reactivity using machine learning potentials and umbrella sampling by Johnston-Wood, T

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Computer Simulations of Li–N–H Systems by Marks, PL

Subjects: “…Computational Chemistry…”

An inexpensive and environmentally friendly staining method for semi-permanent slides from plant material probed using anatomical and computational chemistry analyses by Cleber José da Silva, Leonardo Henrique França de Lima, Priscila Marques de Paiva, Luana Malaquias Maia, Rafael Eduardo de Oliveira Rocha, Pedro Thiago Duarte de Souza, Deise Aparecida de Castro Araújo Carvalho

Subjects: “…computational chemistry…”
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Experimental and computational chemistry studies on the removal of methylene blue and malachite green dyes from aqueous solution by neem (Azadirachta indica) leaves by Stevens A. Odoemelam, Ugbomma Ngozi Emeh, Nnabuk Okon Eddy

“…Adsorption of methylene blue and malachite green dyes from aqueous solution by neem leaves was studied using experimental and computational chemistry approaches. The two dyes have N–H stretch, C≡C vibration vibration, C=C stretch and C–Cl stretch as common functional groups. …”
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Computational Chemistry Column: Bulk Properties of Liquids and Molecular Properties in Liquids from a Combination of Quantum Chemical Calculations and Classical Simulations by Hanspeter Huber

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