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Journal of Computational Chemistry|March 27, 2023
Hydrogen bonds of OCNH motif in rings in drugs: A molecular electrostatic potential analysisMambatta Haritha, Cherumuttathu H SureshJournal of Computational Chemistry|March 17, 2023
Development of machine learning models based on molecular fingerprints for selection of small molecule inhibitors against JAK2 proteinSharath Belenahalli Shekarappa, Shivananda Kandagalla, Julian LeeJournal of Computational Chemistry|November 8, 2022
Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiencyDaiki Fukuhara, Masataka Yamauchi, Satoru G Itoh, et al.Journal of Computational Chemistry|March 11, 2023
Implementation of probe rheology simulation technique in atomistically detailed molecular dynamics simulationsPouria Nourian, Andrew J PetersJournal of Computational Chemistry|January 28, 2023
Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArNMaxim A Maltsev, Svetlana A Aksenova, Igor V Morozov, et al.Journal of Computational Chemistry|November 16, 2022
Curvature-weighted nudged elastic band method using the Riemann curvatureYuki Mitsuta, Toshio AsadaJournal of Computational Chemistry|February 22, 2023
GalaxyDock2-HEME: Protein-ligand docking for heme proteinsChangsoo Lee, Jinsol Yang, Sohee Kwon, et al.Journal of Computational Chemistry|February 13, 2026
Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional TheoryA J Mortera-Carbonell, J Hernández-Trujillo, E Francisco, et al.Journal of Computational Chemistry|March 11, 2025
Ladderenes as Covalently Condensed Acetylene: A DFT Investigation of Gold(I)-Catalyzed Mechanism, Substituent Effects and Energy Storage PotentialRamakrishnan Thushara, Cherumuttathu H SureshJournal of Computational Chemistry|March 4, 2025
Predicting Molecular Energies of Small Organic Molecules With Multi-Fidelity MethodsVivin Vinod, Dongyu Lyu, Marcel Ruth, et al.Pageof 598