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2026	Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next ACS Engineering Au Alon Grinberg Dana, Kevin M. Van Geem, Carlo Cavallotti, William H. Green
2025	Chatbot-assisted quantum chemistry for explicitly solvated molecules Chemical Science Rohit S. K. Gadde, Sreelaya Devaguptam, Fangning Ren, Rajat Mittal, Lechen Dong, Yao Wang, Fang Liu
2025	Conformational Analysis of Saturated Heterocyclic Compounds in the Presence of Solvent Molecules (Cluster Model) Russian Journal of Organic Chemistry V. V. Kuznetsov
2024	Widely-targeted in silico and in vitro evaluation of veratrum alkaloid analogs as FAK inhibitors and dual targeting of FAK and Hh/SMO pathways for cancer therapy: A critical analysis International Journal of Biological Macromolecules Dexter Achu Mosoh
2023	PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent Journal of Chemical Information and Modeling R. A. Talmazan, M. Podewitz
2022	Structure and conformational analysis of 5,5-bis(bromomethyl)-2-trichloromethyl-1,3-dioxane by XRD, NMR and computer simulation Journal of Molecular Structure Sh.Yu. Khazhiev, M.A. Khusainov, R.A. Khalikov, V.A. Kataev, T.V. Tyumkina, E.S. Mescheryakova, L.M. Khalilov, V.V. Kuznetsov
2021	Design and NMR conformational analysis in solution of β5i-selective inhibitors of immunoproteasome Journal of Molecular Structure Archimede Rotondo, Maria Zappalà, Santo Previti, Carla Di Chio, Alessandro Allegra, Roberta Ettari
2020	Quality Threshold Clustering of Molecular Dynamics: A Word of Caution Journal of Chemical Information and Modeling Roy González-Alemán, David Hernández-Castillo, Julio Caballero, Luis A. Montero-Cabrera
2020	Stereochemistry of Simple Molecules inside Nanotubes and Fullerenes: Unusual Behavior of Usual Systems Molecules Valerij Kuznetsov
2017	Modeling covalent-modifier drugs Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics Ernest Awoonor-Williams, Andrew G. Walsh, Christopher N. Rowley
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